Day: November 21, 2022

Ostrovskii, V.A. published the artcileQuantum chemical study of five-membered nitrogen heterocycles. I. Acid-base properties of azoles, Recommanded Product: 4H-1,2,4-Triazole, the publication is Zhurnal Organicheskoi Khimii (1993), 29(7), 1297-302, database is CAplus.

Heat of formation of azoles (pyrrole through pentazole) was accurately predicted by PM3; values calculated by AM1 and MNDO methods did not satisfactorily agree with experiment Heats of formation were also calculated for azolate anions and azole conjugate acids. Proton affinities and ionization potentials were calculated for azoles and azolate anions (PA, IP, PA^–, IP^–, resp.). Excellent LFERs were established between pK values of azoles in aqueous media and calculated PA^– and IP^– values. For pentazole, pK_a(predicted) was -2.1 ± 0.04, pK_BH+(predicted) was -9.0 ± 0.3.

Zhurnal Organicheskoi Khimii 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

Baryshnikov, A. T. published the artcileGem-dinitro compounds in organic synthesis. 3. Syntheses of 4-nitro-1,2,3-triazoles based on gem-dinitroethylenes, Formula: C2H2N4O2, the publication is Izvestiya Akademi Nauk, Seriya Khimicheskaya (1992), 958-66, database is CAplus.

Several chemoselective approaches to the title triazoles I (R = H, Me, Bu) are developed from NaN₃ and gem-dinitroethylenes, readily available from the transformation products of dinitroacetic acid esters, N-(β,β-dinitroethyl)-N,N-dialkylamines, 2,2-dinitroethanol acetate, mixtures, of dinitroacetic acid esters with aliphatic aldehydes, or 1,1,1-trinitroalkanes. Hitherto unavailable 4-nitro-5-amino- and 4,5-dinitro-1,2,3-triazoles were prepared via successive transformations of the Me group in 4-nitro-5-methyltriazole. Nitration of 4-nitro-1,2,3-triazole with nitronium tetrafluoroborate or acetyl nitrate gave the novel 2,4-dinitro-1,2,3-triazole.

Izvestiya Akademi Nauk, Seriya Khimicheskaya published new progress about 14544-45-7. 14544-45-7 belongs to triazoles, auxiliary class Triazoles, name is 5-Nitro-1H-1,2,3-triazole, and the molecular formula is C2H2N4O2, Formula: C2H2N4O2.

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

Zhou, Xiaoyun published the artcileRadiation Dosimetry of a Novel Adenosine A_2A Receptor Radioligand [¹¹C]Preladenant Based on PET/CT Imaging and Ex Vivo Biodistribution in Rats, Formula: C25H29N9O3, the publication is Molecular Imaging and Biology (2017), 19(2), 289-297, database is CAplus and MEDLINE.

[11C]Preladenant was developed as a novel adenosine A2A receptor PET radioligand. The aim of this study was to determine the radiation dosimetry of [11C]preladenant and to investigate whether dosimetry estimation based on organ harvesting can be replaced by positron emission tomog. (PET)/x-ray computed tomog. (CT) imaging in rats. Procedures: Male Wistar rats (n = 35) were i.v. injected with [11C]preladenant. The tracer biodistribution was determined by organ harvesting at 1, 5, 15, 30, 60, and 90 min post injection. Hollow organs including the stomach, intestines, and urinary bladder were harvested with contents. In 10 rats, a 90-min dynamic PET/CT scan of the torso was acquired. Twenty volumes of interest (VOIs) were manually drawn on the PET image using the CT image of the same animal as anatomical reference The dynamic time-activity curves were used to calculate organ residence times (RTs). Human radiation dosimetry estimates, derived from rat data, were calculated with OLINDA/EXM 1.1. PET-imaging and organ-harvesting estimated comparable organ RTs, with differences of 6-27 %, except for the lungs, pancreas, and urinary bladder, with differences of 48, 53, and 60, resp. The critical organ was the small intestine with a dose of 25 μSv/MBq. The EDs (EDs) calculated from imaging-based and organ-harvesting-derived data were 5.5 and 5.6 μSv/MBq, resp., using the International Commission on Radiol. Protection 60 tissue weighting factors. The ED of [11C]preladenant (2 mSv for a 370-MBq injected dose) is comparable with other C-11-labeled PET tracers. Estimation of the radiation dosimetry of [11C]preladenant by PET/CT imaging in rats is feasible and gives comparable results to organ harvesting, provided that small VOIs are used and the content of hollow organs is taken into account. Dosimetry by PET imaging can strongly reduce the number of laboratory animals required.

Molecular Imaging and Biology 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 C5H6N2O2, Formula: C25H29N9O3.

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

Del Bene, Janet E. published the artcileComplexes of CO₂ with the azoles: tetrel bonds,hydrogen bonds and other secondary interactions, Category: triazoles, the publication is Molecules (2018), 23(4), 906/1-906/14, database is CAplus and MEDLINE.

Ab initio MP2/aug’-cc-pVTZ calculations have been performed to investigate the complexes of CO₂ with the azoles pyrrole, pyrazole, imidazole, 1,2,3- and 1,2,4-triazole, tetrazole and pentazole. Three types of complexes have been found on the CO₂:azole potential surfaces. These include ten complexes stabilized by tetrel bonds that have the azole mol. in the symmetry plane of the complex; seven tetrel-bonded complexes in which the CO₂ mol. is perpendicular to the symmetry plane; and four hydrogen-bonded complexes. Eight of the planar complexes are stabilized by N_x···C_tetrel bonds and by a secondary interaction involving an adjacent Ny-H bond and an O atom of CO₂. The seven perpendicular CO₂:azole complexes form between CO₂ and two adjacent N atoms ofthe ring, both of which are electron-pair donors. In three of the four hydrogen-bonded complexes,the proton-donor Nz-H bond of the ring is bonded to two C-H bonds, thereby precluding the planar and perpendicular complexes. The fourth hydrogen-bonded complex forms with the strongest acidpentazole. Binding energies, charge-transfer energies and changes in CO₂ stretching and bending frequencies upon complex formation provide consistent descriptions of these complexes. Coupling constants across tetrel bonds are negligibly small, but ^2hJ(Ny-C) across Nz-H···C hydrogen bonds arelarger and increase as the number of N atoms in the ring increases.

Molecules 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, Category: triazoles.

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

Alkorta, Ibon published the artcileA density functional theoretical study of the influence of cavities and water molecules on tautomerism: the case of pyridones and 1,2,4-triazoles linked to crown ethers and esters, Application In Synthesis of 63598-71-0, the publication is Journal of Heterocyclic Chemistry (2001), 38(6), 1387-1391, database is CAplus.

The tautomerism of pyridones and 1,2,4-triazoles related to two crown ethers and two crown esters derived from these heterocycles was studied theor. For the four macrocycles, Bradshaw identified a single tautomer by X-ray crystallog. To rationalize these findings, a series of calculations from simple models to crown derivatives have been carried out. The most interesting case concerns the observation, for the first time, of a 4H-1,2,4-triazole tautomer. To explain this result it was necessary to calculate the whole crown ester plus a caged water mol. was necessary.

Journal of Heterocyclic 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, Application In Synthesis of 63598-71-0.

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

Pinillos, M. Teresa published the artcileRhodium complexes of 4,5-dicyano-1,2,3-triazole, Quality Control of 53817-16-6, the publication is Journal of Organometallic Chemistry (1988), 338(3), 411-19, database is CAplus.

Neutral bi- and mononuclear dicyanotriazolate (DcTz) complexes of formulae [Rh₂(μ-DcTz)₂L₂L’₂ [L₂ = L’₂ = diolefin; L = CO, L’ = PPh₃, P(OPh)₃; L = L’ = P(OPh)₃; L₂ = 1,5-cyclooctadiene (COD), L’ = P(OPh)₃] and [Rh(DcTz)L₂L’] (L₂ = diolefin, L’ = PPh₃; L = PPh₃, L’ = CO) and the ionic derivative [Rh(dppe)₂][DcTz] [dppe = 1,2-bis(diphenylphosphino)ethane] have been prepared New heteroatom-bridged complexes of formula [Rh₂(μ-DcTz)(μ-X)(COD)L₂] (L₂ = COD, L = CO, X = Cl, N₃) have been obtained by treating [Rh₂(μ-DcTz)₂(COD)₂] with [Rh₂(μ-Cl)₂(L₂)₂] or with NaN₃. The properties of [Rh₂(μ-DcTz)(μ-N₃)(COD)(CO)₂] and the related derivative, [Rh₂(μ-DcTz)(μ-N₃)(CO)₄] indicate the presence of intermol. interactions. Some oxidative addition reaction of I₂, MeI and HgCl₂ to [Rh₂(μ-DcTc)₂(CO)₂(PPh₃)₂] have been examined

Journal of Organometallic Chemistry 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, Quality Control of 53817-16-6.

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

Topchiy, Maxim A. published the artcileCyclometallated 1,2,3-triazol-5-ylidene iridium(III) complexes: synthesis, structure, and photoluminescence properties, Safety of 2-[5-(Trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine, the publication is Mendeleev Communications (2019), 29(2), 128-131, database is CAplus.

A series of heteroleptic cyclometallated 1,2,3-triazol-5-ylidene Ir^III complexes were synthesized and structurally characterized. These new complexes demonstrated photoluminescence in green (550 nm) and cyan (499, 496 nm) regions. Their photophys. properties were rationalized using DFT calculations

Mendeleev Communications published new progress about 219508-27-7. 219508-27-7 belongs to triazoles, auxiliary class Trifluoromethylated Building Blocks, name is 2-[5-(Trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine, and the molecular formula is C18H23N3O4S, Safety of 2-[5-(Trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine.

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

Gao, Zhipei published the artcileMolecular dynamics simulations based on 1-phenyl-4-benzoyl-1-hydro-triazole ERRα inverse agonists, Product Details of C18H18N4O, the publication is International Journal of Molecular Sciences (2021), 22(7), 3724, database is CAplus and MEDLINE.

Estrogen-related receptor α(ERRα), which is overexpressed in a variety of cancers has been considered as an effective target for anticancer therapy. ERRα inverse agonists have been proven to effectively inhibit the migration and invasion of cancer cells. As few crystalline complexes have been reported, mol. dynamics (MD) simulations were carried out in this study to deepen the understanding of the interaction mechanism between inverse agonists and ERRα. The binding free energy was analyzed by the MM-GBSA method. The results show that the total binding free energy was pos. correlated with the biol. activity of an inverse agonist. The interaction of the inverse agonist with the hydrophobic interlayer composed of Phe328 and Phe495 had an important impact on the biol. activity of inverse agonists, which was confirmed by the decomposition of energy on residues. As Glu331 flipped and formed a hydrogen bond with Arg372 in the MD simulation process, the formation of hydrogen bond interaction with Glu331 was not a necessary condition for the compound to act as an inverse agonist. These rules provide guidance for the design of new inverse agonists.

International Journal of Molecular Sciences published new progress about 1437325-71-7. 1437325-71-7 belongs to triazoles, auxiliary class Benzenes, name is (2-Aminophenyl)(1-(3-isopropylphenyl)-1H-1,2,3-triazol-4-yl)methanone, and the molecular formula is C18H18N4O, Product Details of C18H18N4O.

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

Michel, Anne published the artcileUnprecedented therapeutic potential with a combination of A_2A/NR2B receptor antagonists as observed in the 6-OHDA lesioned rat model of Parkinson’s disease, Safety of 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, the publication is PLoS One (2014), 9(12), e114086/1-e114086/25, 25 pp., database is CAplus and MEDLINE.

In Parkinson’s disease, the long-term use of dopamine replacing agents is associated with the development of motor complications; therefore, there is a need for non-dopaminergic drugs. This study evaluated the potential therapeutic impact of six different NR2B and A_2A receptor antagonists given either alone or in combination in unilateral 6-OHDA-lesioned rats without (monotherapy) or with (add-on therapy) the co-administration of L-Dopa: Sch-58261 + Merck 22; Sch-58261 + Co-101244; Preladenant + Merck 22; Preladenant + Radiprodil; Tozadenant + Radiprodil; Istradefylline + Co-101244. Animals given monotherapy were assessed on distance traveled and rearing, whereas those given add-on therapy were assessed on contralateral rotations. Three-way mixed ANOVA were conducted to assess the main effect of each drug sep. and to determine whether any interaction between two drugs was additive or synergistic. Addnl. post hoc analyses were conducted to compare the effect of the combination with the effect of the drugs alone. Motor activity improved significantly and was sustained for longer when the drugs were given in combination than when administered sep. at the same dose. Similarly, when tested as add-on treatment to L-Dopa, the combinations resulted in higher levels of contralateral rotation in comparison to the single drugs. Of special interest, the activity observed with some combinations could not be described by a simplistic additive effect and involved more subtle synergistic pharmacol. interactions. The combined administration of A_2A/NR2B-receptor antagonists improved motor behavior in 6-OHDA rats. Given the proven translatability of this model such a combination may be expected to be effective in improving motor symptoms in patients.

PLoS One 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, Safety of 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.

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

Sun, Jing published the artcileSynthesis and photoelectrical properties of self-host blue-green phosphorescent iridium (III) complexes, Computed Properties of 219508-27-7, the publication is Gaodeng Xuexiao Huaxue Xuebao (2015), 36(10), 1859-1864, database is CAplus.

A kind of self-host blue-green phosphorescent Ir(III) complexes [(CzPhBI)₂Ir(tfmptz), (CzPhBI)₂Ir(tfmpptz) and (CzPhBI)₂Ir(fpptz)] was designed and synthesized. CzPhBI, tfmptz, tfmpptz and fpptz were 9-[6-(2-phenyl-1-benzimidazolyl)hexyl]-9-carbazole, 2-(5-trifluoromethyl-1,2,4-triazolyl)pyridine, 2-[5-(4-trifluoromethyl)phenyl-1,2,4-triazolyl]pyridine and 2-[5-(4-fluoro)phenyl-1,2,4-triazolyl]pyridine, resp. The structures were confirmed by NMR (¹H NMR and ¹⁹F NMR) and elemental anal. Photophys. properties were investigated. Electroluminescent performance of Ir(III) complexes were characterized by fabricating the non-doped devices with the configuration of indium tin oxid (ITO) | N,N’-bis-(1-naphthalenyl)-N,N’-bis-phenyl-(1,1′-biphenyl)-4,4′-diamine (NPB) (30 nm) | 4,4′-Bis (9-carbazolyl)-1,1′-biphenyl (CBP) (15 nm) | Ir complexes (30 nm) | 1,3,5-tris (1-phenyl-1H-benzo[d]imidazol-2-yl) benzene (TBPI) (30 nm) | LiF (1 nm) Al (100 nm). The maximum luminance of (CzPhBI)₂Ir(tfmpptz) complexes was 6913 cd/m² and the maximum luminous efficiency achieved 13.9 cd/A.

Gaodeng Xuexiao Huaxue Xuebao published new progress about 219508-27-7. 219508-27-7 belongs to triazoles, auxiliary class Trifluoromethylated Building Blocks, name is 2-[5-(Trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine, and the molecular formula is C6H5F4NO3S, Computed Properties of 219508-27-7.

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