1-(4-methyl-4H-1,2,4-triazol-3-yl)ethan-1-amine hydrochloride

• ChemBase编号: 310260
• 分子式: C5H11ClN4
• 平均质量: 162.62064
• 单一同位素质量: 162.06722405
• SMILES: c1(n(cnn1)C)C(N)C.Cl
• Canonical SMILES: CC(c1nncn1C)N.Cl
• InChI: InChI=1S/C5H10N4.ClH/c1-4(6)5-8-7-3-9(5)2;/h3-4H,6H2,1-2H3;1H
• InChIKey: BDBWHFVLSYIABK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-4H-1,2,4-triazol-3-yl)ethan-1-amine hydrochloride
• IUPAC传统名: 1-(4-methyl-1,2,4-triazol-3-yl)ethanamine hydrochloride
• 别名: [1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]amine hydrochloride

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.6207833
• LogD (pH = 7.4): -1.9401894
• Log P: -1.1143007
• 摩尔折射率: 36.42 cm^3
• 极化性: 13.240573 Å^3
• 极化表面积: 56.73 Å^2