4-methyl-3-(trifluoromethyl)-4H-1,2,4-triazole

• ChemBase编号: 309264
• 分子式: C4H4F3N3
• 平均质量: 151.0898696
• 单一同位素质量: 151.0357318
• SMILES: c1(n(cnn1)C)C(F)(F)F
• Canonical SMILES: FC(c1nncn1C)(F)F
• InChI: InChI=1S/C4H4F3N3/c1-10-2-8-9-3(10)4(5,6)7/h2H,1H3
• InChIKey: XEDUWWNYQLJIJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(trifluoromethyl)-4H-1,2,4-triazole
• IUPAC传统名: 4-methyl-3-(trifluoromethyl)-1,2,4-triazole
• 别名: 4-methyl-3-(trifluoromethyl)-4H-1,2,4-triazole

登记号

• CAS号: 1227465-50-0
• MDL号: MFCD16556121

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.3733591
• LogD (pH = 7.4): 0.37339315
• Log P: 0.37339357
• 摩尔折射率: 29.5766 cm^3
• 极化性: 9.647437 Å^3
• 极化表面积: 30.71 Å^2