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

• ChemBase编号: 310186
• 分子式: C4H3BrF3N3
• 平均质量: 229.9859296
• 单一同位素质量: 228.94624377
• SMILES: c1(nc(n(n1)C)Br)C(F)(F)F
• Canonical SMILES: Cn1nc(nc1Br)C(F)(F)F
• InChI: InChI=1S/C4H3BrF3N3/c1-11-3(5)9-2(10-11)4(6,7)8/h1H3
• InChIKey: ICJZTZADIAJBQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-bromo-1-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-bromo-1-methyl-3-(trifluoromethyl)-1,2,4-triazole
• 别名: 5-bromo-1-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4024897
• LogD (pH = 7.4): 2.4024897
• Log P: 2.4024897
• 摩尔折射率: 47.3949 cm^3
• 极化性: 13.010778 Å^3
• 极化表面积: 30.71 Å^2