1H-1,2,4-triazol-5-ylmethanamine hydrochloride

• ChemBase编号: 310207
• 分子式: C3H7ClN4
• 平均质量: 134.56748
• 单一同位素质量: 134.03592392
• SMILES: n1c([nH]nc1)CN.Cl
• Canonical SMILES: NCc1ncn[nH]1.Cl
• InChI: InChI=1S/C3H6N4.ClH/c4-1-3-5-2-6-7-3;/h2H,1,4H2,(H,5,6,7);1H
• InChIKey: SQXRGHNXMHGTIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H-1,2,4-triazol-5-ylmethanamine hydrochloride
• IUPAC传统名: 2H-1,2,4-triazol-3-ylmethanamine hydrochloride
• 别名: (1H-1,2,4-triazol-5-ylmethyl)amine hydrochloride

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.5742395
• LogD (pH = 7.4): -1.9275256
• Log P: -1.6607746
• 摩尔折射率: 26.7199 cm^3
• 极化性: 9.646698 Å^3
• 极化表面积: 67.59 Å^2