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

• ChemBase编号: 309938
• 分子式: C4H3BrN4
• 平均质量: 186.99742
• 单一同位素质量: 185.95410812
• SMILES: n1c(n(nc1Br)C)C#N
• Canonical SMILES: Cn1nc(nc1C#N)Br
• InChI: InChI=1S/C4H3BrN4/c1-9-3(2-6)7-4(5)8-9/h1H3
• InChIKey: SADMJXPDCHSGRM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD20502412

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0068305
• LogD (pH = 7.4): 1.0068305
• Log P: 1.0068305
• 摩尔折射率: 47.4318 cm^3
• 极化性: 13.1069145 Å^3
• 极化表面积: 54.5 Å^2