1-[3-(1H-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazole

• ChemBase编号: 176466
• 分子式: C10H8N6
• 平均质量: 212.21072
• 单一同位素质量: 212.08104429
• SMILES: n1cn(nc1)c1cc(ccc1)n1cncn1
• Canonical SMILES: c1cc(cc(c1)n1ncnc1)n1ncnc1
• InChI: InChI=1S/C10H8N6/c1-2-9(15-7-11-5-13-15)4-10(3-1)16-8-12-6-14-16/h1-8H
• InChIKey: WXNXRKYXCCDJHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-[3-(1,2,4-triazol-1-yl)phenyl]-1,2,4-triazole
• 别名: 1,1'-(1,3-Phenylene)di-1H-1,2,4-triazole; 1,1'-(1,3-Phenylene)bis-1H-1,2,4-triazole

登记号

• CAS号: 514222-44-7
• PubChem SID: 164232376
• PubChem CID: 68169234

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7716481
• LogD (pH = 7.4): 0.7718411
• Log P: 0.77184355
• 摩尔折射率: 61.1296 cm^3
• 极化性: 22.711788 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - P319830

Fluconazole (F421000) impurity.

参考文献

• Bauer, M., et al.: Eur. J. Pharma. Sci., 6, 331 (1998)
• Dongre, V., et al.: J. Pharma. Biomed. Anal., 42, 334 (1998)