Day: December 6, 2022

Keshavarz, Mohammad Hossein published the artcileA New General Correlation for Predicting Impact Sensitivity of Energetic Compounds, Name: 4-Nitro-2H-1,2,3-triazole, the publication is Propellants, Explosives, Pyrotechnics (2013), 38(6), 754-760, database is CAplus.

This paper describes an improved simple model for prediction of impact sensitivity of different classes of energetic compounds containing nitropyridines, nitroimidazoles, nitropyrazoles, nitrofurazanes, nitrotriazoles, nitropyrimidines, polynitroarenes, benzofuroxans, polynitroarenes with α-CH, nitramines, nitroaliphatics, nitroaliph. containing other functional groups, and nitrate energetic compounds The model is based on some mol. structural parameters. It is applied for 90 explosives, which have different mol. structures. The predicted results are compared with outputs of complex neural network approach as one of the best available methods. Root mean squares (rms) of deviations of different energetic compounds are 24 and 49 cm, corresponding to 5.88 and 12.01 J with 2.5 kg dropping mass, for new and neural network methods, resp. The novel model also predicts good results for eight new synthesized and miscellaneous explosives with respect to exptl. data.

Propellants, Explosives, Pyrotechnics published new progress about 84406-63-3. 84406-63-3 belongs to triazoles, auxiliary class Triazole,Nitro Compound, name is 4-Nitro-2H-1,2,3-triazole, and the molecular formula is C2H2N4O2, Name: 4-Nitro-2H-1,2,3-triazole.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics

Jano, Issam published the artcileComparison between approximate methods for calculating ionization potentials and the use of σ-ionization potentials as a measure of relative basicity of azoles, Safety of 4H-1,2,4-Triazole, the publication is Journal of Physical Chemistry (1991), 95(20), 7694-9, database is CAplus.

Approx. methods for calculating valence-shell ionization energies are compared at the INDO level of approximation These methods are based on Koopmans, many-body Green function, and perturbation theories. The method based on perturbation theory is presented for the first time in this work. Some characteristics and limitations of these methods are pointed out. In addition, a linear relationship between the σ-ionization potentials of azole mols. and their protonation energies is found and analyzed on the basis of Mulliken’s resonance structure theory of the charge-transfer complexes. It is concluded that the polarization, charge-transfer, and exchange energies are responsible for the stabilization of the protonated systems, whereas the electrostatic energy plays a rather small and destabilizing role.

Journal of Physical Chemistry published new progress about 63598-71-0. 63598-71-0 belongs to triazoles, auxiliary class Triazole, name is 4H-1,2,4-Triazole, and the molecular formula is C2H3N3, Safety of 4H-1,2,4-Triazole.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics

Hauser, Robert A. published the artcileFuture Treatments for Parkinson’s Disease: Surfing the PD Pipeline, HPLC of Formula: 377727-87-2, the publication is International Journal of Neuroscience (2011), 121(S2), 53-62, database is CAplus and MEDLINE.

A review. Our current wish list for the treatment of Parkinson’s disease (PD) includes therapies that will provide robust and sustained antiparkinsonian benefit through the day, ameliorate or prevent dyskinesia, and slow or prevent the progression of the disease. In this article, I review selected new therapies in clin. development for motor features or treatment complications of PD, and some that may slow disease progression. These include adenosine 2a (A2a) antagonists (istradefylline, preladenant, and SYN115), levodopa/carbidopa intestinal gel (LCIG), IPX066-an extended-release formulation of carbidopa/levodopa, XP21279-a sustained-release levodopa prodrug, ND0611-a carbidopa s.c. patch, safinamide-a mixed mechanism of action medication that may provide both MAO-B and glutamate inhibition, PMY50028-an oral neurotrophic factor inducer, antidyskinesia medications (AFQ056 and fipamezole), and gene therapies (AAV2-neurturin and glutamic acid decarboxylase gene transfer). Some of these therapies will never be proven efficacious and will not come to market while others may play a key role in the future treatment of PD.

International Journal of Neuroscience published new progress about 377727-87-2. 377727-87-2 belongs to triazoles, auxiliary class GPCR/G Protein,Adenosine Receptor, name is 2-(Furan-2-yl)-7-(2-(4-(4-(2-methoxyethoxy)phenyl)piperazin-1-yl)ethyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine, and the molecular formula is C25H29N9O3, HPLC of Formula: 377727-87-2.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics

Gryszkiewicz-Trochimowski, E. published the artcileComposition and structure of the polymer of hydrocyanic acid, Related Products of triazoles, the publication is Roczniki Chemii (1928), 165-74, database is CAplus.

cf. C. A. 17, 1424; 18, 1985; Bull. soc. chim. 35, 366(1924). The formula of a 4,5-dicyano-1,2,3-triazole proposed for the polymer (I) by G. is made probable by Bedel’s finding that I is C₄H₄N₄. It was confirmed by condensation with glyoxylic acid. When prepared by polymerazation of an aqueous (90%) HCN with 10% aqueous NH₃ at the b. p. the product is black and the yield very small. A brown product with a yield of 20-5% is obtained by using anhydrous HCN containing 0.5% KCN at room temperature The crystals are easily separated form amorphous matter by extraction with boiling ether or cold acetone. The acetone extract is evaporated at room temperature since it reacts on heating. I recrystallized from water or aqueous MeOH with bone coal, is almost colorless, m. 180° (decomposition). Ten g. powd. I was added to 5.5 g. polyglyoxal in 50 cc. hot water. The dark crystalline reaction product seps. instantaneously. Yield 80%. Recrystallized from alc. or water, then from benzene, it m. 132.5°. The mol. weight (ebullioscopic) is 131.0, which points to C₆N₄H₂. It yields on saponification of 2 g. with 3 g. NaOH in 10 cc. 50% alc., neutralization with HNO₃, precipitation with AgNO₃ and liberation with HCl 1.2 g. pyrazine-2,3-dicarboxylic acid, m. 182-5° (decomposition). It is therefore 2,3-dicyanopyrazine, and I is accordingly cis-dicyanodiaminoethylene or diaminomaleic dinitrile. The saponification of I probably first leads to HO(NH₂)C:C(NH₂)CN and in the second stage to NH₂CO₂H and NCCH₂NH₂ which finally are decomposed to CO₂, NH₃ and glycine. The polymerization probably takes place over the dimer, diiminoethylene.

Roczniki Chemii published new progress about 53817-16-6. 53817-16-6 belongs to triazoles, auxiliary class Triazoles, name is 1H-1,2,3-Triazole-4,5-dicarbonitrile, and the molecular formula is C4HN5, Related Products of triazoles.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics

Griszkiewicz-Trochimowski, E. published the artcileProducts of polymerization of hydrocyanic acid, Recommanded Product: 1H-1,2,3-Triazole-4,5-dicarbonitrile, the publication is Roczniki Chemii (1921), 468-78, database is CAplus.

The constitution NH₂CH(CN)₂ has been suggested for the trimeride of HCN. In order to verify the presence of the NH₂ group, 2 reactions were investigated, viz., condensation with aldehydes and the action of HNO₂. The 1st reaction followed the course expected, and the following compounds were obtained. With salicylaldehyde, the salicylidene derivative, CH(CN)₂N:CHC₆H₄OH, yellowish green needles, m. about 235° (decomposition). With anisaldehyde, the anisylidene derivative With BzH, the benzylidene derivative, brown plates, m. 190° (decomposition). A benzoyl derivative of the trimeride was also prepared, brown plates, m. 220° (decomposition), together with its unstable hydrochloride. The results with HNO₂ were not those expected; it was thought that a diazo compound would be formed, from which tartaric acid could be obtained by the following reaction: CH(CN)₂NH₂ → CH(CN)₂N:NOH → (CN)₂CHOH → [CH(OH)CO₂H]₂. The product of the reaction does not, however, decompose on boiling; it is obtained from the solution in orange prisms, m. about 145°, and is shown to be 4,5-di-cyano-1,2,.3-triazole. On sublimation at 140°, this is obtained in a colorless modification, for which the constitution NH.N:C(CN).C(CN):N is suggested. The Ag, Cu, Ba, K, and NH₄ salts of the dicyanotriazole were prepared, also its l-methyl derivative, m. 57.5-8.5°. Hydrolysis with HCl gives the 4-amide of 1,2,3-triazole-4,5-dicarboxylic acid, m. 275°. By passing HCl through the substance in Et₂O is obtained ethyl 4-cyano-1,2,3-triazole-5-carboxylate, m. 114-5° from which the acid, m. 225-6°, is obtained, and from this by hydrolysis with H₂SO₄ the 4,5-di-CO₂H acid, m. 195-6°, is produced. It is suggested that the dicyanotriazole may be produced from the HNO₂ by condensation of a diazotized mol. of it with an undiazotized one. The results both with aldehydes and with HNO₂, therefore, support the view that the trimeride of HCN is CH(CN)₂NH₂.

Roczniki Chemii published new progress about 53817-16-6. 53817-16-6 belongs to triazoles, auxiliary class Triazoles, name is 1H-1,2,3-Triazole-4,5-dicarbonitrile, and the molecular formula is C4HN5, Recommanded Product: 1H-1,2,3-Triazole-4,5-dicarbonitrile.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics

Grishkevichtrokhimovskii, E. published the artcileThe action of nitrous acid on the nitrile of aminomalonic acid, Safety of 1H-1,2,3-Triazole-4,5-dicarbonitrile, the publication is J. Russ. Phys.-Chem. Soc. (1924), 548-50, database is CAplus.

Diazotization of NH₂CH(CN)₂ (I), a trimeric derivative of HCN (see preceding abstract), produced large transparent yellow-orange crystals C₄HN₅ (II), m. 145-50° (partial decomposition and sublimation), having strongly acidic properties which are apparently 1,2,3-triazole-4,5-dicarboxylonitrile, N:N.C(CN):C(CN).NH, and upon saponification with H₂SO₄ give C₂HN₃(CO₂H)₂ (III), mm. 195-200° (decomposition), slightly soluble in aqueousHCl. Acid K salt; Cu salt, explosive. III gave upon dry distillation 1,2,3-triazole; Ag and Bz derivative identical with these described in literature. Saponifying II with aqueous HCl produces the monoamide of III, does not m. 275°. Et ester of the mononitrile of III, C₂HN₃(CN)CO₂Et, m. 114-5°. Derivatives of II: C₄N₅Ag, white powder, stable in light, explodes upon heating; C₄N₅K, microcrystalline powder, not deliquescent; C₄N₅(NH₄); (C₄H₅)₂CU, sky-blue powder; (C₄H₅)₂Ca. 3H₂O; C₄H₅Me, obtained from the Ag salt and MeI, m. 57.5-8.5°. Sublimation of II gives colorless crystals of a substance, apparently isomeric with

J. Russ. Phys.-Chem. Soc. published new progress about 53817-16-6. 53817-16-6 belongs to triazoles, auxiliary class Triazoles, name is 1H-1,2,3-Triazole-4,5-dicarbonitrile, and the molecular formula is C4HN5, Safety of 1H-1,2,3-Triazole-4,5-dicarbonitrile.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics

Fabian, Walter M. F. published the artcileTautomerism in five-membered nitrogen heterocycles. A test of the reliability of semiempirical (AM1, PM3, MNDO) quantum chemical methods, Related Products of triazoles, the publication is Zeitschrift fuer Naturforschung, A: Physical Sciences (1990), 45(11-12), 1328-34, database is CAplus.

The reliability of three popular semiempirical quantum chem. methods (AM1, PM3, MNDO) for the treatment of tautomeric equilibrium is tested in a series of five-membered nitrogen heterocycles. The known flaw of MNDO to overest. the stability of compounds with two or more adjacent pyridine-like lone pairs is also present in AM1 and to a somewhat lesser extent in PM3. Tautomeric species differing in the number of adjacent pyridine-like lone pairs, thus, cannot be adequately treated by these semiempirical methods. Both AM1 as well as PM3, however, represent major improvements over MNDO in the case of lactam-lactim tautomerism. The stability of N-oxides as compared to N-hydroxy tautomers seems to be overestimated by the PM3 method. All three semiempirical methods yield quite reliable ionization potentials and dipole moments.

Zeitschrift fuer Naturforschung, A: Physical Sciences published new progress about 63598-71-0. 63598-71-0 belongs to triazoles, auxiliary class Triazole, name is 4H-1,2,4-Triazole, and the molecular formula is C2H3N3, Related Products of triazoles.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics

Denis, Pablo A. published the artcileCoupled cluster, B2PLYP and M06-2X investigation of the thermochemistry of five-membered nitrogen containing heterocycles, furan, and thiophene, Recommanded Product: 4H-1,2,4-Triazole, the publication is Theoretical Chemistry Accounts (2011), 129(2), 219-227, database is CAplus.

Herein, the thermochem. properties of five-membered rings heterocycles were studied employing the CCSD(T) methodol. coupled with the correlation consistent basis sets and including corrections for relativistic and core-valence effects as well as anharmonicities of the potentials. For pyrrole, furan, imidazole, pyrazole, 1H-1,2,4-triazole, and 1H-tetrazole, the mean absolute deviation (MAD) of the ΔH_f,298⁰, computed at the CCSD(T) level, is 0.5 kcal/mol with respect to the exptl. values. In the case of 1H-1,2,3-triazole, 2H-1,2,3-triazole, 4H-1,2,3-triazole, 4H-1,2,4-triazole, 2H-tetrazole, and pentazole, we propose the following : 62.6, 59.2, 85.0, 54.2, 77.7, and 107.5 kcal/mol, resp. For thiophene, we revisit our previous result and propose a value of 26.0 kcal/mol. The theor. estimations were used to study the performance of the M06-2X and B2PLYP functionals. Also, the convergence toward the complete basis set limit (CBS) was analyzed. M06-2X did not show a smooth convergence toward the CBS limit. Particularly, for the cc-pVTZ and cc-pVQZ basis sets, some problems were detected. Yet, along the cc-pVQZ, cc-pV5Z, and cc-pV6Z basis sets, the TAE smoothly decreased. The diminution of the TAE upon increase in basis set was not expected because the opposite behavior is more frequently observed The MAD of the total atomization energies determined at the M06-2X level was 0.42 kcal/mol, with respect to the CCSD(T) results. In the case of the double hybrid B2PLYP functional, a smooth convergence toward the CBS limit was detected, even though the performance seriously degradated when the basis set was increased. At the CBS limit, the MAD with respect to the CCSD(T) TAEs was 8.26 kcal/mol.

Theoretical Chemistry Accounts published new progress about 63598-71-0. 63598-71-0 belongs to triazoles, auxiliary class Triazole, name is 4H-1,2,4-Triazole, and the molecular formula is C2H3N3, Recommanded Product: 4H-1,2,4-Triazole.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics

Bird, C. W. published the artcileA new aromaticity index and its application to five-membered ring heterocycles, Recommanded Product: 4H-1,2,4-Triazole, the publication is Tetrahedron (1985), 41(7), 1409-14, database is CAplus.

A new index of aromatic character has been devised based upon a statistical evaluation of the deviations in peripheral bond orders. The latter can be derived readily from exptl. determined bond lengths. The utility of this index is exemplified by its application to five-membered ring heterocycles and their mesoionic derivatives

Tetrahedron published new progress about 63598-71-0. 63598-71-0 belongs to triazoles, auxiliary class Triazole, name is 4H-1,2,4-Triazole, and the molecular formula is C2H3N3, Recommanded Product: 4H-1,2,4-Triazole.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics

Bean, Gerritt P. published the artcileApplication of Natural Bond Orbital Analysis and Natural Resonance Theory to Delocalization and Aromaticity in Five-Membered Heteroaromatic Compounds, Product Details of C2H3N3, the publication is Journal of Organic Chemistry (1998), 63(8), 2497-2506, database is CAplus and MEDLINE.

The various measures of delocalization in all of the five-membered nitrogen and oxygen heteroaromatic compounds (azoles and oxoles) were obtained from MO calculations at the HF/6-31G* level and the application of natural bond orbital anal. and natural resonance theory. The hydrogen transfer and aromatic energies of these compounds were also calculated These were compared to the relative ranking of aromaticity reported by Katritzky from a principal component anal. of other measures of aromaticity. It was concluded that the extent of the transfer of electron d. from the p_z orbital of the heteroatom to the rest of the π system is the best measure of delocalization and “aromaticity” of these compounds This indicated that all of the oxoles are less delocalized than any of the azoles because the electronegativity of the oxygen atom prevents the interaction of its lone pair of electrons with the π system. For this reason the range of delocalization in the oxoles is also much narrower. The degree of delocalization in the π system is the result of the geometry imposed by the σ structure, which in turn is defined by the identity and arrangement of the atoms of the ring.

Journal of Organic Chemistry published new progress about 63598-71-0. 63598-71-0 belongs to triazoles, auxiliary class Triazole, name is 4H-1,2,4-Triazole, and the molecular formula is C2H3N3, Product Details of C2H3N3.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics