Day: November 23, 2022

Ivashkevich, O. A. published the artcileSelective synthesis of 1,3-dialkyl-4-nitro-1,2,3-triazolium salts from 1-alkyl-4-nitro-1,2,3-triazoles and dialkyl sulfates, SDS of cas: 84406-63-3, the publication is Chemistry of Heterocyclic Compounds (New York, NY, United States) (2009), 45(10), 1218-1225, database is CAplus.

The alkylation reaction of 1-alkyl-substituted 4-nitro-1,2,3-triazoles with di-Me and di-Et sulfates has been studied. The structures of the N¹,N³-dialkyl-4-nitro-1,2,3-triazolium alkylsulfates and perchlorates thus obtained was confirmed by IR, NMR, ¹³C-NMR. Alkylation with an excess of dialkyl sulfate occurred regioselectively at N³ with the formation of 1,3-dialkyl-4-nitro-1,2,3-triazolium salts, which is in agreement quantum-chem. calculations of the relative stability of the corresponding isomeric cations. The mol. and crystal structures of one such salt [i.e., 1,3-diethyl-4-nitro-1,2,3-triazolium perchlorate] was determined by X-ray crystallog. (nitro)triazolium salts with mixed alkyl substituents [i.e., 3-ethyl-1-methyl-1,2,3-triazolium perchlorate and 1-ethyl-3-methyl-4-nitro-1,2,3-triazolium perchlorate] was also reported here.

Chemistry of Heterocyclic Compounds (New York, NY, United States) 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, SDS of cas: 84406-63-3.

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

Ivashkevich, O. A. published the artcileQuantum-chemical investigation of certain physicochemical properties of C-nitro-1,2,3-triazole and N-alkyl-4(5)-nitro-1,2,3-triazoles, Quality Control of 84406-63-3, the publication is Chemistry of Heterocyclic Compounds (New York, NY, United States) (2008), 44(12), 1472-1482, database is CAplus.

Quantum-chem. calculations have been carried out on mol. electrostatic potentials, proton affinity in the gas phase, gas phase basicity, and pK _BH+ values in aqueous solution for C-nitro- and N-alkyl-4(5)-nitro-1,2,3-triazoles, and the relative stability of the isomeric N-alkyl-4(5)-nitrotriazoles (alkyl = Me, Et, i-Pr, t-Bu) in the gas phase and in aqueous solution For all the studied substances in the gas phase the 2H-tautomer and the N(2)-isomers were considerably more stable than the corresponding N(1) compounds, and the 3H-tautomer and N(3)-isomer were the least stable. In aqueous solution 1- and 3-isomers had close values of energies, but in the case of C-nitro-1,2,3-triazole the 1H form became even more stable than the 2H-form. It was established which ring nitrogen atoms of 1,2,3-triazoles are protonated in the gas phase and in solution The obtained data correlate well with the results of exptl. investigations on the alkylation of 1,2,3-triazoles in acidic and basic media and of the exptl. investigation on the alkylation of C-nitro-1,2,3-triazoles with di-Et sulfate carried out in the present work.

Chemistry of Heterocyclic Compounds (New York, NY, United States) 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, Quality Control of 84406-63-3.

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

Ivashkevich, O. A. published the artcileQuantum-chemical investigation of certain physicochemical properties of C-nitro-1,2,3-triazole and N-alkyl-4(5)-nitro-1,2,3-triazoles, SDS of cas: 14544-45-7, the publication is Chemistry of Heterocyclic Compounds (New York, NY, United States) (2008), 44(12), 1472-1482, database is CAplus.

Quantum-chem. calculations have been carried out on mol. electrostatic potentials, proton affinity in the gas phase, gas phase basicity, and pK _BH+ values in aqueous solution for C-nitro- and N-alkyl-4(5)-nitro-1,2,3-triazoles, and the relative stability of the isomeric N-alkyl-4(5)-nitrotriazoles (alkyl = Me, Et, i-Pr, t-Bu) in the gas phase and in aqueous solution For all the studied substances in the gas phase the 2H-tautomer and the N(2)-isomers were considerably more stable than the corresponding N(1) compounds, and the 3H-tautomer and N(3)-isomer were the least stable. In aqueous solution 1- and 3-isomers had close values of energies, but in the case of C-nitro-1,2,3-triazole the 1H form became even more stable than the 2H-form. It was established which ring nitrogen atoms of 1,2,3-triazoles are protonated in the gas phase and in solution The obtained data correlate well with the results of exptl. investigations on the alkylation of 1,2,3-triazoles in acidic and basic media and of the exptl. investigation on the alkylation of C-nitro-1,2,3-triazoles with di-Et sulfate carried out in the present work.

Chemistry of Heterocyclic Compounds (New York, NY, United States) 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, SDS of cas: 14544-45-7.

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

Yoshida, Y. published the artcileStudies on anti-Helicobacter pylori agents. Part 2: New cephem derivatives, Recommanded Product: Sodium 1,2,3-triazole-5-thiolate, the publication is Bioorganic & Medicinal Chemistry (2000), 8(9), 2317-2335, database is CAplus and MEDLINE.

The synthesis and optimization of the anti-Helicobacter pylori activity of a novel series of cephem derivatives are described. Introduction of thio-heterocyclic groups containing N- and S-atoms to the 3-position and Ph or thienyl acetamido groups to the 7-position of the cephem nucleus dramatically improved the activity. From this series of derivatives, . 7β-(2-phenylacetamido)-3-(5-methyl-1,3,4-thiadiazol-2-yl)thio-3-cephem-4-carboxylic acid was found to have extremely potent in vitro anti-H. pylori activity, superior therapeutic efficacy compared to AMPC and CAM, no cross-resistance between CAM or MNZ and low potential for causing diarrhea due to instability to β-lactamase.

Bioorganic & Medicinal Chemistry published new progress about 59032-27-8. 59032-27-8 belongs to triazoles, auxiliary class Triazoles, name is Sodium 1,2,3-triazole-5-thiolate, and the molecular formula is C18H23OP, Recommanded Product: Sodium 1,2,3-triazole-5-thiolate.

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

Ramirez, Miguel A. published the artcileStudies on tautomeric stability and equilibrium of 5(4)-substituted-1,2,3 triazoles. I. Electronegativity and resonance effects of substituent, COA of Formula: C2H2N4O2, the publication is Computational & Theoretical Chemistry (2013), 31-37, database is CAplus.

We have studied the 1,2,3-triazole system with a set of 25 substituents of different electronic features using several methods. Our aim is to find out a calculation method for the anal. of these mols. in biol. systems. The combined AIM and NBO study permitted us to justify the observed tautomeric preferences. The absolute predominance of the 2H-tautomer forms is greatly changed when the substituent group possesses anionic character, therefore the pH of the medium is relevant. When the calculations were carried out in solution, noteworthy changes in the behavior of charged substituents were observed These facts may be relevant when studying the interactions of these mols. with biol. receptors.

Computational & Theoretical Chemistry 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, COA of Formula: C2H2N4O2.

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

Piedrahita-Bello, Mario published the artcileMechano-electric coupling in P(VDF-TrFE)/spin crossover composites, Name: 4H-1,2,4-Triazole, the publication is Journal of Materials Chemistry C: Materials for Optical and Electronic Devices (2020), 8(18), 6042-6051, database is CAplus.

Spin crossover particles dispersed in a piezo/ferroelec. poly(vinylidene fluoride-co-trifluoro-ethylene), P(VDF-TrFE), matrix give rise to inspiring mechano-elec. phenomena, with possible applications for energy harvesting and sensing. Particles of different chem. compositions, morphologies and concentrations were loaded into copolymers with different TrFE molar contents to investigate the effect of these parameters on the mechano-elec. coupling between the polymer and the spin crossover material. The samples were characterized by elemental anal., powder X-ray diffraction, Raman spectroscopy, optical reflectivity, differential scanning calorimetry, and electron microscopy and were studied also for their piezo/pyroelec. properties. We show that it is possible to tune simultaneously the spin transition temperature of the particles and the Curie temperature of the matrix in such a way that the piezoelec. effect from the spin transition and the pyroelec. response of the polymer can be concomitantly observed This result provides prospects for the development of smart, multifunctional electroactive polymer composites and for increasing their thermal-elec. harvester output.

Journal of Materials Chemistry C: Materials for Optical and Electronic Devices 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, Name: 4H-1,2,4-Triazole.

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

Tang, Yan-feng published the artcileSynthesis of preladenant, Product Details of C25H29N9O3, the publication is Jingxi Huagong (2014), 31(10), 1250-1254, database is CAplus.

An intermediate, 1-(4′-methoxyethoxyl phenyl) piperazine (III), was synthesized from 1-(4′-hydroxylphenyl)-piperazinyl ethanone (I) via etherification and hydrolysis. Another intermediate (VII) with a nitrogen condensed ring was prepared from Me furan-2-carboxylate (IV) by acylation, ring-closure and halogenation. Finally, Preladenant was prepared from the two intermediates by condensation reaction. FTIR, ¹HNMR and ESI-MS were employed to characterize these intermediates and the target compound Through common synthetic method, the yields of these 6 steps are 99.0%, 95.4%, 98.0%, 78.9%, 86.9% (calculated by Cl) and 52.5%, resp. To obtain a higher total yield, ultrasonic was used in the last condensation reaction. The results show that the condensation yield reached 85.4% when the reaction conditions were as follows: the ultrasonic power (150 W), the molar ratio of intermediate III to VII (1.2: 1), solvent (DMSO), acid-bonding agent (Na₂CO₃), reaction temperature (90°C) and reaction time (1.5 h). The yield of the condensation is greatly increased by ultrasonic method.

Jingxi Huagong 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 C44H28ClFeN4, Product Details of C25H29N9O3.

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

Pandey, Sarvesh Kumar published the artcileQuantification of Aromaticity Based on Interaction Coordinates: A New Proposal, Application In Synthesis of 63598-71-0, the publication is Journal of Physical Chemistry A (2016), 120(18), 2894-2901, database is CAplus and MEDLINE.

Attempts to establish degrees of aromaticity in mols. are legion. In the present study, we begin with a fictitious fragment arising from only those atoms contributing to the aromatic ring and having a force field projected from the original system. For example, in benzene, we adopt a fictitious C₆ fragment with a force field projected from the full benzene force field. When one bond or angle is stretched and kept fixed, followed by a partial optimization for all other internal coordinates, structures change from their resp. equilibrium These changes are the responses of all other internal coordinates for constraining the bond or angle by unit displacements and relaxing the forces on all other internal coordinates. The “interaction coordinate” derived from the redundant internal coordinate compliance constants measures how a bond (its electron d.) responds for constrained optimization when another bond or angle is stretched by a specified unit (its electron d. is perturbed by a finite amount). The sum of interaction coordinates (responses) of all bonded neighbors for all internal coordinates of the fictitious fragment is a measure of the strength of the σ and π electron interactions leading to aromatic stability. This sum, based on interaction coordinates, appears to be successful as an aromaticity index for a range of chem. systems. Since the concept involves analyzing a fragment rather than the whole mol., this idea is more general and is likely to lead to new insights.

Journal of Physical Chemistry A 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

Dey, Soumyadeb published the artcileQuantification of Aromaticity of Heterocyclic Systems Using Interaction Coordinates, Recommanded Product: 4H-1,2,4-Triazole, the publication is Journal of Physical Chemistry A (2018), 122(34), 6953-6960, database is CAplus and MEDLINE.

Recently, we proposed an aromaticity index based on interaction coordinates (AIBIC). This index works well for the aromatic hydrocarbons. However, in the case of heterocyclic systems, the AIBIC overestimates the aromaticity indicating many of them to be more aromatic than benzene, which seems unlikely. Because of the differences in the electronegativity of the carbon and the other heteroatoms, the electron d. is partially localized near the more electroneg. atom(s) of the aromatic fragment. This localized electron d. does not contribute to the aromaticity that is due to the delocalized electron d. over the central ring. To account for this reduction in the delocalized electron d., a correction is introduced based on Pauling’s electronegativity equation. When the corrected interaction coordinates are used in the computation of AIBIC, we get a new index-aromaticity index based on interaction coordinates corrected This new index, when computed for a variety of heterocyclic systems, yields results in line with the expectations, and its usefulness in quantifying aromaticity appears to be very promising.

Journal of Physical Chemistry A 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