Day: December 6, 2022

Aihara, Jun-ichi published the artcileDimensionality of aromaticity, Application In Synthesis of 63598-71-0, the publication is Bulletin of the Chemical Society of Japan (2008), 81(2), 241-247, database is CAplus.

Aromaticity was viewed as multidimensional, because different scales of aromaticity sometimes make different predictions as to the aromaticity of a polycyclic π-system. Graph theory of aromaticity and ring-current diamagnetism enables us to interpret magnetic scales of aromaticity in terms of aromatic stabilization energy (ASE). The authors have now no reason to regard any magnetic scale of aromaticity as a scale orthogonal to the energetic ones. Aromaticity is one-dimensional in this sense and should in principle be described in terms of ASE. Other scales of aromaticity, such as geometric ones, must likewise reflect ASE to varying extents, although it is not easy to interpret them anal. in energetic terms.

Bulletin of the Chemical Society of Japan 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

Makarskii, V. V. published the artcileQuantum-chemical analysis of tautomerism of 1,2,4-triazole and its amino and diamino derivatives, SDS of cas: 63598-71-0, the publication is Khimiya Geterotsiklicheskikh Soedinenii (1977), 540-5, database is CAplus.

The heats of formation and dipole moments of I, II, and their 3-amino and 3,5-diamino derivatives were calculated by CNDO/2 and MINDO/2 methods. The unsym. triazole rings were favored over the sym. rings, and exocyclic amino tautomers were favored over imino tautomers.

Khimiya Geterotsiklicheskikh Soedinenii 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, SDS of cas: 63598-71-0.

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

Wang, Bao-gang published the artcileDesign, synthesis, and antifungal activity of 3-substituted triazole derivatives, Recommanded Product: 1-((2-(2,4-Difluorophenyl)oxiran-2-yl)methyl)-1H-1,2,4-triazole methanesulfonate, the publication is Dier Junyi Daxue Xuebao (2010), 31(10), 1114-1119, database is CAplus.

Several α-(2,4-difluorophenyl)bis[[[1-(phenylmethyl)-1H-1,2,3-triazol-3-yl]methyl]amino]-1H-1,2,4-triazole-1-ethanol derivatives were designed, the synthesis of the target compounds was achieved by a click reaction of a bis[alkyne] precursor with benzyl azides and the products thus obtained were confirmed by ¹H-NMR and MS. The title compounds were evaluated for their activity against fungal pathogens such as Candida albicans, Cryptococcus neoformans, Candida parapsilosis, Candida tropicalis, Trichophyton rubrum, Candida krusei, Microsporum gypseum and Aspergillus fumigatus and it was discovered that several compounds possessed activity greater than that of Fluconazole or Itraconazole. Large side chains may be a disadvantage for improving the antifungal activity of the title compounds

Dier Junyi Daxue Xuebao published new progress about 86386-77-8. 86386-77-8 belongs to triazoles, auxiliary class Epoxides,Triazole,Fluoride,Salt,Sulfonic acid,Benzene, name is 1-((2-(2,4-Difluorophenyl)oxiran-2-yl)methyl)-1H-1,2,4-triazole methanesulfonate, and the molecular formula is C10H17N3O2, Recommanded Product: 1-((2-(2,4-Difluorophenyl)oxiran-2-yl)methyl)-1H-1,2,4-triazole methanesulfonate.

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

Feng, Yansong published the artcileRational design and characterization of heteroleptic phosphorescent iridium(III) complexes for highly efficient deep-blue OLEDs, Name: 2-[5-(Trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine, the publication is Journal of Materials Chemistry C: Materials for Optical and Electronic Devices (2016), 4(43), 10246-10252, database is CAplus.

Two new deep-blue Ir(III) complexes, (dfpypy)₂IrFptz (Ir1) and (Medfpypy)₂IrFptz (Ir2), comprising difluoro-bipyridyl (dfpypy) derivatives as cyclometaling ligands and a chelated pyridyl-triazole (Fptz) ancillary ligand are reported. The bipyridyl ligands lead to a significantly increased HOMO-LUMO gap and a hypsochromic shift of the phosphorescence compared to phenylpyridyl analogs. D. function theory (DFT) calculations and electrochem. measurements for Ir1 and Ir2 support their genuine blue phosphorescent emission. The combination of ancillary and cyclometalating ligands in Ir1 and Ir2 significantly influences the MOs of both complexes, leading to clearly distinct electron d. distributions of the HOMO and LUMO compared with other blue-emitting Ir(III) derivatives Both complexes Ir1 and Ir2 show deep-blue emission with λ_max values at 435-465 nm with high PLQYs and short excited-state lifetimes. The phosphorescent organic light emitting diodes (PhOLEDs) based on Ir1 and Ir2 achieve remarkably high EL performance with low efficiency roll-off at high luminance. The bluest color (CIE_x,y 0.14, 0.11) and the highest EL efficiency were achieved in the device based on Ir2 (Device 2), where the peak EQE/PE of 13.0%/11.2 lm W^-1 together with the corresponding values of 12.6%/8.8 lm W^-1 and 10.1%/5.0 lm W^-1 at the practical luminances of 100 and 1000 cd m^-2, resp., strongly compete with those of any deep-blue fluorescent and/or phosphorescent OLEDs with similar CIE coordinates previously reported.

Journal of Materials Chemistry C: Materials for Optical and Electronic Devices 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 C8H5F3N4, Name: 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

Xu, Shilin published the artcile1-Phenyl-4-benzoyl-1H-1,2,3-triazoles as Orally Bioavailable Transcriptional Function Suppressors of Estrogen-Related Receptor α, Name: (2-Aminophenyl)(1-(3-isopropylphenyl)-1H-1,2,3-triazol-4-yl)methanone, the publication is Journal of Medicinal Chemistry (2013), 56(11), 4631-4640, database is CAplus and MEDLINE.

Estrogen-related receptor α is a potential candidate target for therapeutic treatment of breast cancer. We describe the discovery and structure-activity relationship study of a series of 1-phenyl-4-benzoyl-1H-1,2,3-triazoles I (R₁ = H, OH, F, etc., R₂, R₃ = H, OH, NH₂, R₄ = H, iPr, R₅ = H, Me, Ph, etc., R₆ = H, iPr) and II as novel suppressors of ERRα transcriptional functions. The most promising compound, 2-aminophenyl-(1-(3-isopropylphenyl)-1H-1,2,3-triazol-4-yl)methanone [I (R₁ = NH₂, R₂ = R₃ = R₄ = R₆ = H, R₅ = iPr)], potently suppressed the transcriptional functions of ERRα with IC₅₀ = 0.021 μM in a cell-based reporter gene assay and also decreased both the mRNA levels and the protein levels of ERRα and the downstream targets. This compound I (R₁ = NH₂, R₂ = R₃ = R₄ = R₆ = H, R₅ = iPr) inhibited the proliferation and migration of breast cancer cells with high level of ERRα. Preliminary pharmacokinetic studies suggested that it possessed a good pharmacokinetic profile with an oral bioavailability of 71.8%. The compounds may serve as novel small mol. probes for further validation of ERRα as a mol. target for anticancer drug development.

Journal of Medicinal Chemistry 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 C23H20BN, Name: (2-Aminophenyl)(1-(3-isopropylphenyl)-1H-1,2,3-triazol-4-yl)methanone.

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

Wu, Qiong published the artcileMolecular design of trinitromethyl-substituted nitrogen-rich heterocycle derivatives with good oxygen balance as high-energy density compounds, Synthetic Route of 14544-45-7, the publication is Structural Chemistry (2013), 24(5), 1725-1736, database is CAplus.

D. functional theory method was used to study the heats of formation (HOFs), electronic structure, energetic properties, and pyrolysis mechanism of a series of trinitromethyl-substituted heterocycle (including triazole, tetrazole, furazan, tetrazine, and fused heterocycles) derivatives It is found that the fused ring, tetrazine and tetrazole are effective structural units for increasing the HOFs of the derivatives The substitution of the combination of nitro and trinitromethyl is very useful for improving their HOFs. The calculated energetic properties indicate that the combination of the nitro and trinitromethyl is very helpful for improving their detonation properties and oxygen balances (OB). Most of the title compounds have a good OB over zero. The OB of six compounds are very high and over 22. An anal. of the bond dissociation energies for several relatively weak bonds suggests that the N-O bond in the ring is a trigger bond for BIII-1, CI-3, and CI-4, and the ring-NO₂ and (NO₂)₂C-NO₂ bond cleavage is likely to happen in thermal decomposition for the remaining compounds Considering the detonation performance and thermal stability, seven compounds could be regarded as potential candidates for high-energy compounds Four compounds may be used as the novel high-energy oxidizers.

Structural Chemistry 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 C18H26ClN3O, Synthetic Route of 14544-45-7.

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

Sheng, Chunquan published the artcileSynthesis and antifungal activity of novel triazole antifungal agents, Category: triazoles, the publication is Yaoxue Xuebao (2004), 39(12), 984-989, database is CAplus and MEDLINE.

21 1-(1H-1,2,4-triazolyl)-2-(2,4-difluorophenyl)-3-(4-substituted-1-piperazinyl)-2-propanol derivatives were synthesized based on the three-dimensional structure of P 450 cytochrome 14α-sterol demethylase (CYP51), and their antifungal activities were also evaluated. Results of preliminary biol. tests showed that most of the synthetic compounds exhibited activities against the eight common pathogenic fungi to some extent and the activities against deep fungi were higher than those against shallow fungi. In general, Ph and pyridinyl analogs showed higher antifungal activity than the phenylacyl analogs. Several synthetic compounds showed higher antifungal activities than fluconazole and terbinafine. Four of them, e.g. I, showed the best antifungal activities with broad antifungal spectrum and were chosen for further study.

Yaoxue Xuebao published new progress about 86386-77-8. 86386-77-8 belongs to triazoles, auxiliary class Epoxides,Triazole,Fluoride,Salt,Sulfonic acid,Benzene, name is 1-((2-(2,4-Difluorophenyl)oxiran-2-yl)methyl)-1H-1,2,4-triazole methanesulfonate, and the molecular formula is C6H6N2O, Category: triazoles.

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

Sheng, Chunquan published the artcileSynthesis of N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]-N’-phenyl-1,2,4-triazol-3-one derivatives as fungicides, Product Details of C12H13F2N3O4S, the publication is Zhongguo Yaoxue Zazhi (Beijing, China) (2006), 41(6), 469-471, database is CAplus.

A series of triazole antifungal agents were synthesized in order to discover highly active, low-toxicity, broad-spectrum compounds 2-[2-(2,4-Difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]-4-(phenyl)-1,2,4-triazol-3-one derivatives were designed and synthesized on the basis of the three dimensional structure of P 450 cytochrome-dependent 14α-sterol demethylase (CYP51). Their antifungal activities were also evaluated. The results of preliminary biol. tests showed that all compounds exhibited activity against eight common pathogenic fungi, and the activities against deep fungi were higher than that against shallow fungi. The compounds thus prepared were screened against Cryptococcus neoformans, Candida albicans, Candida tropicalis, Candida parapsilosis, Fonsecaea pedrosoi, Trichophyton rubrum, Sporothrix schenckii. All the title compounds showed high antifungal activities against Candida albicans. One compound showed optimum antifungal activity with broad antifungal spectrum, and is chosen for further structural optimization.

Zhongguo Yaoxue Zazhi (Beijing, China) published new progress about 86386-77-8. 86386-77-8 belongs to triazoles, auxiliary class Epoxides,Triazole,Fluoride,Salt,Sulfonic acid,Benzene, name is 1-((2-(2,4-Difluorophenyl)oxiran-2-yl)methyl)-1H-1,2,4-triazole methanesulfonate, and the molecular formula is C18H10, Product Details of C12H13F2N3O4S.

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

Lei, Fengbin published the artcileTheoretical research on structures and detonation performance for nitro derivatives of triazole, Safety of 4-Nitro-2H-1,2,3-triazole, the publication is Binggong Xuebao (2011), 32(1), 8-16, database is CAplus.

Twenty-one nitrotriazole compounds and its derivatives were calculated by d. functional theory. Their optimized geometries and electronic structures were computed at the B3LYP/6-31 + G (d,p) level. The optimized geometries of these compounds show that they have no imaginary frequencies, and they are stable on the potential energy surface. The heat capacity and enthalpy of some representative compounds at different temperatures were obtained by statistic thermodn. In order to calculate the standard enthalpies of formation for the derivatives of nitrotriazole, the isodesmic reactions were designed. The average molar volume and theor. d. were estimated using the Monte-Carlo method based on 0.001 e · bohr^-3 d. space. Furthermore, the detonation velocity and pressure of the derivatives were estimated using the Kamlet-Jacbos equation. The ring of triazole has some aromaticity and the detonation velocities of these compounds are between 7.08 and 9.53 km/s. Detonation performance shows that these compounds are very good candidates for energetic material.

Binggong Xuebao 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, Safety of 4-Nitro-2H-1,2,3-triazole.

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

Lei, Fengbin published the artcileTheoretical research on structures and detonation performance for nitro derivatives of triazole, Quality Control of 14544-45-7, the publication is Binggong Xuebao (2011), 32(1), 8-16, database is CAplus.

Twenty-one nitrotriazole compounds and its derivatives were calculated by d. functional theory. Their optimized geometries and electronic structures were computed at the B3LYP/6-31 + G (d,p) level. The optimized geometries of these compounds show that they have no imaginary frequencies, and they are stable on the potential energy surface. The heat capacity and enthalpy of some representative compounds at different temperatures were obtained by statistic thermodn. In order to calculate the standard enthalpies of formation for the derivatives of nitrotriazole, the isodesmic reactions were designed. The average molar volume and theor. d. were estimated using the Monte-Carlo method based on 0.001 e · bohr^-3 d. space. Furthermore, the detonation velocity and pressure of the derivatives were estimated using the Kamlet-Jacbos equation. The ring of triazole has some aromaticity and the detonation velocities of these compounds are between 7.08 and 9.53 km/s. Detonation performance shows that these compounds are very good candidates for energetic material.

Binggong Xuebao 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, Quality Control of 14544-45-7.

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