2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propan-1-amine

• ChemBase编号: 307978
• 分子式: C7H14N4
• 平均质量: 154.21286
• 单一同位素质量: 154.12184647
• SMILES: c1(ncnn1C)C(N)C(C)C
• Canonical SMILES: CC(C(c1ncnn1C)N)C
• InChI: InChI=1S/C7H14N4/c1-5(2)6(8)7-9-4-10-11(7)3/h4-6H,8H2,1-3H3
• InChIKey: LUTYSHHATVYMSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propan-1-amine
• IUPAC传统名: 2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine
• 别名: 2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)-1-propanamine

登记号

• CAS号: 1015846-29-3
• MDL号: MFCD09971215

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2507854
• LogD (pH = 7.4): -0.6067345
• Log P: 0.36978057
• 摩尔折射率: 55.4254 cm^3
• 极化性: 16.905834 Å^3
• 极化表面积: 56.73 Å^2