methyl[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase编号: 307482
• 分子式: C5H10N4
• 平均质量: 126.1597
• 单一同位素质量: 126.09054634
• SMILES: n1(c(nnc1)CNC)C
• Canonical SMILES: CNCc1nncn1C
• InChI: InChI=1S/C5H10N4/c1-6-3-5-8-7-4-9(5)2/h4,6H,3H2,1-2H3
• InChIKey: VXKNGTCDCIRERB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: methyl[(4-methyl-1,2,4-triazol-3-yl)methyl]amine
• 别名: N-methyl-1-(4-methyl-4H-1,2,4-triazol-3-yl)methanamine

登记号

• CAS号: 936940-65-7
• MDL号: MFCD08059663

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.3660417
• LogD (pH = 7.4): -1.6912143
• Log P: -1.2504845
• 摩尔折射率: 36.7007 cm^3
• 极化性: 13.240763 Å^3
• 极化表面积: 42.74 Å^2