Tag: M.W=100-150

Li, Xiao-Hong published the artcileTheoretical studies on a series of 1,2,3-triazole derivatives as potential high energy density compounds, Computed Properties of 84406-63-3, the publication is Structural Chemistry (2011), 22(3), 577-587, database is CAplus.

Based on the full-optimized mol. geometric structures at B3LYP/6-31G* and B3P86/6-31G* levels, the densities (ρ), detonation velocities (D), and pressures (P) for a series of 1,2,3-triazole derivatives, as well as their thermal stabilities, were investigated to look for high energy d. compounds (HEDCs). The heats of formation (HOFs) are also calculated via designed isodesmic reactions. The calculations on the bond dissociation energies (BDEs) indicate that the BDEs of the initial scission step are between 53 and 70 kcal/mol, and 4-nitro-1,2,3-triazole is the most reactive compound, while 1-(2′,4′-dinitrophenyl)-5-nitro-1,2,3-triazole is the least reactive compound for 1,2,3-triazole derivatives studied. The condensed phase heats of formation are also calculated for the title compounds These results would provide basic information for the further studies of HEDCs. The detonation data of 1-(3′,4′-dinitrophenyl)-4-nitro-1,2,3-triazole and 1-(2′,4′-dinitrophenyl)-4-nitro-1,2,3-triazole show that they meet the requirement for HEDCs.

Structural 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, Computed Properties of 84406-63-3.

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

Zhu, Shuangfei published the artcileInitial Steps and Thermochemistry of Unimolecular Decomposition of Oxadiazole Energetic Materials: Quantum Chemistry Modeling, HPLC of Formula: 14544-45-7, the publication is Journal of Physical Chemistry A (2021), 125(36), 7929-7939, database is CAplus and MEDLINE.

In order to resolve the existing discrepancies in the mechanism and key intermediates of oxadiazole thermolysis, the initial decomposition pathways of oxadiazoles have been studied comprehensively using the M062X method for optimization and CBS-QB3 and DLPNO-CCSD(T) methods for energies. The transformation from the furoxan ring to nitro group was suggested as a potential decay channel of furoxan compounds Results of thermochem. calculations showed that the preferred decomposition reaction of oxadiazoles is the ring-opening through the cleavage of the O-C or O-N bond. The introduction of the nitro group has little effect on the preferential path of oxadiazole thermal decomposition, but a great impact on the energy barrier. The lowest energy barrier and bond dissociation energy of NO₂ loss of azoles were comprehensively studied based on the quantum chem. calculations The initial decay steps of 3,4-dinitrofurazanfuroxan and benzotrifuroxan were also studied to give insights into the mechanism of primary stages of thermal decomposition of oxadiazoles.

Journal of Physical Chemistry A 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 C15H12O8, HPLC of Formula: 14544-45-7.

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

Zhu, Shuangfei published the artcileInitial Steps and Thermochemistry of Unimolecular Decomposition of Oxadiazole Energetic Materials: Quantum Chemistry Modeling, Name: 4-Nitro-2H-1,2,3-triazole, the publication is Journal of Physical Chemistry A (2021), 125(36), 7929-7939, database is CAplus and MEDLINE.

In order to resolve the existing discrepancies in the mechanism and key intermediates of oxadiazole thermolysis, the initial decomposition pathways of oxadiazoles have been studied comprehensively using the M062X method for optimization and CBS-QB3 and DLPNO-CCSD(T) methods for energies. The transformation from the furoxan ring to nitro group was suggested as a potential decay channel of furoxan compounds Results of thermochem. calculations showed that the preferred decomposition reaction of oxadiazoles is the ring-opening through the cleavage of the O-C or O-N bond. The introduction of the nitro group has little effect on the preferential path of oxadiazole thermal decomposition, but a great impact on the energy barrier. The lowest energy barrier and bond dissociation energy of NO₂ loss of azoles were comprehensively studied based on the quantum chem. calculations The initial decay steps of 3,4-dinitrofurazanfuroxan and benzotrifuroxan were also studied to give insights into the mechanism of primary stages of thermal decomposition of oxadiazoles.

Journal of Physical Chemistry A 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 C7H8FNO2S, Name: 4-Nitro-2H-1,2,3-triazole.

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

Wu, Fanhong published the artcileSynthesis of anhydrous sodium salt of 5-mercapto-1,2,3-triazole, Recommanded Product: Sodium 1,2,3-triazole-5-thiolate, the publication is Zhongguo Yiyao Gongye Zazhi (2001), 32(2), 81-82, database is CAplus.

Sodium 1,2,3-triazole-3-sulfide was prepared by trans-acylating di-Et carbonate with hydrazine hydrate to obtain Et hydrazinoformate, condensing with chloroacetaldehyde to obtain Et 2-chloroethylenehydrazinoformate, cyclizing with SOCl₂ in dichloromethane in the presence of pyridine to obtain 5-chloro-1,2,3-thiadiazole, substituting with NH₃ in DMF, and rearranging in the presence of NaOH.

Zhongguo Yiyao Gongye Zazhi 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 C23H28N2O4, Recommanded Product: Sodium 1,2,3-triazole-5-thiolate.

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

Semenov, V. V. published the artcileNitroazole alkylation with α-haloketones – carbon-13, nitrogen-15, nitrogen-14 NMR study, Quality Control of 14544-45-7, the publication is Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya (1990), 1827-37, database is CAplus.

A general method for alkylation of nitroazoles (35 compounds) by BrCH₂COMe, N₂CHCOMe, and BrCOPh in homogeneous media and under phase-transfer catalyzed conditions to give acetonyl or phenacyl derivatives is described. Thus, treating imidazole with KOH in H₂O or solvent with BrCH₂COMe 20 h at 20° gave 80% 1-acetonylimidazole whose structure was confirmed by spectral data.

Izvestiya Akademii Nauk SSSR, 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 C8H15BN2O2, Quality Control of 14544-45-7.

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

Vereshchagin, L. I. published the artcileSynthesis of polynuclear heterocyclic polynitrogen systems based on cyanuric chloride and its derivatives, Formula: C2H2N4O2, the publication is Chemistry of Heterocyclic Compounds (New York, NY, United States) (2010), 46(2), 206-211, database is CAplus.

Polynuclear structures containing several heterocycles of various types were synthesized by the reaction of cyanuric chloride and its mono- and dichloro derivatives with triazoles and tetrazoles in the presence of bases.

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 C15H14Cl2S2, Formula: C2H2N4O2.

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

Shevelev, S. A. published the artcileInteraction of NH-azoles with O-fluorosulfonyl-N,N-difluorohydroxylamine. Synthesis of N-fluorosulfonylazoles, Formula: C2H2N4O2, the publication is Izvestiya Akademi Nauk, Seriya Khimicheskaya (1992), 2419-30, database is CAplus.

FSO₂ONF₂ (I) reacts with anions of NH-azoles (imidazoles, pyrazoles, 1,2,3-triazoles) yielding the corresponding N-fluorosulfonylazoles from which sulfonylbisazoles are obtained. N-Fluorosulfonylation occurs at nitrogen atom which is farthest from the most electron-accepting substituent. Anions of nonaromatic NH-acids (imides, primary N-nitramines) can undergo N-fluorosulfonylation, however the yield is low (<5%) and the products are significantly less stable than N-fluorosulfonylazoles. N-Fluorosulfonylation occurs as nucleophilic substitution at the sulfur atom of I.

Izvestiya Akademi Nauk, Seriya Khimicheskaya 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 C17H14F3N3O2S, Formula: C2H2N4O2.

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

Shevelev, Svyatoslav A. published the artcileInteraction of NH-azoles with O-fluorosulfonyl-N,N-difluorohydroxylamine, Quality Control of 84406-63-3, the publication is Mendeleev Communications (1993), 14-15, database is CAplus.

O-Fluorosulfonyl-N,N-difluorohydroxylamine reacted with NH-azoles, pyrazoles, imidazoles and benzotriazole, in an alk. medium, affording the corresponding N-fluorosulfonylazoles, e.g., I (R = H, Cl, NO₂), and in certain cases also the products of their further reactions, N,N‘-sulfonylbisazoles, II (R = Cl, NO₂).

Mendeleev Communications 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 C17H14F3N3O2S, Quality Control of 84406-63-3.

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

Dharuman, Suresh published the artcileSynthesis and Structure-Activity Relationship of Thioacetamide-Triazoles against Escherichia coli, Application In Synthesis of 59032-27-8, the publication is Molecules (2022), 27(5), 1518, database is CAplus and MEDLINE.

Infections due to Gram-neg. bacteria are increasingly dangerous due to the spread of multi-drug resistant strains, emphasizing the urgent need for new antibiotics with alternative modes of action. Authors have previously identified a novel class of antibacterial agents, thioacetamide-triazoles, using an antifolate targeted screen and determined their mode of action which is dependent on activation by cysteine synthase A. Herein, authors report a detailed examination of the anti-E. coli structure-activity relationship of the thioacetamide-triazoles. Analogs of the initial hit compounds were synthesized to study the contribution of the aryl, thioacetamide, and triazole sections. A clear structure-activity relationship was observed generating compounds with excellent inhibition values. Substitutions to the aryl ring were generally best tolerated, including the introduction of thiazole and pyridine heteroaryl systems. Substitutions to the central thioacetamide linker section were more nuanced; the introduction of a Me branch to the thioacetamide linker substantially decreased antibacterial activity, but the isomeric propionamide and N-benzamide systems retained activity. Changes to the triazole portion of the mol. dramatically decreased the antibacterial activity, further indicating that 1,2,3-triazole is critical for potency. From these studies, authors have identified new lead compounds with desirable in-vitro ADME properties and in-vivo pharmacokinetic properties.

Molecules 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 C2H2N3NaS, Application In Synthesis of 59032-27-8.

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

Semenov, V. V. published the artcileNitroazole alkylation with α-haloketones – carbon-13, nitrogen-15, nitrogen-14 NMR study, Quality Control of 14544-45-7, the publication is Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya (1990), 1827-37, database is CAplus.

A general method for alkylation of nitroazoles (35 compounds) by BrCH₂COMe, N₂CHCOMe, and BrCOPh in homogeneous media and under phase-transfer catalyzed conditions to give acetonyl or phenacyl derivatives is described. Thus, treating imidazole with KOH in H₂O or solvent with BrCH₂COMe 20 h at 20° gave 80% 1-acetonylimidazole whose structure was confirmed by spectral data.

Izvestiya Akademii Nauk SSSR, 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 C8H15BN2O2, Quality Control of 14544-45-7.

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