3-bromo-5-ethyl-1-methyl-1H-1,2,4-triazole

• ChemBase编号: 310183
• 分子式: C5H8BrN3
• 平均质量: 190.04112
• 单一同位素质量: 188.99015927
• SMILES: n1c(nn(c1CC)C)Br
• Canonical SMILES: Cn1nc(nc1CC)Br
• InChI: InChI=1S/C5H8BrN3/c1-3-4-7-5(6)8-9(4)2/h3H2,1-2H3
• InChIKey: HXMMLGNJMQMZLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-bromo-5-ethyl-1-methyl-1H-1,2,4-triazole
• IUPAC传统名: 3-bromo-5-ethyl-1-methyl-1,2,4-triazole
• 别名: 3-bromo-5-ethyl-1-methyl-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): 1.5967824
• LogD (pH = 7.4): 1.5967898
• Log P: 1.59679
• 摩尔折射率: 51.3006 cm^3
• 极化性: 14.71333 Å^3
• 极化表面积: 30.71 Å^2