2-(5-methyl-4H-1,2,4-triazol-3-yl)ethan-1-amine

• ChemBase编号: 310392
• 分子式: C5H10N4
• 平均质量: 126.1597
• 单一同位素质量: 126.09054634
• SMILES: n1c([nH]nc1C)CCN
• Canonical SMILES: Cc1nc([nH]n1)CCN
• InChI: InChI=1S/C5H10N4/c1-4-7-5(2-3-6)9-8-4/h2-3,6H2,1H3,(H,7,8,9)
• InChIKey: FZSOHMVWLBLDDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-4H-1,2,4-triazol-3-yl)ethan-1-amine; 2-(3-methyl-1H-1,2,4-triazol-5-yl)ethan-1-amine
• IUPAC传统名: 2-(5-methyl-4H-1,2,4-triazol-3-yl)ethanamine; 2-(5-methyl-2H-1,2,4-triazol-3-yl)ethanamine
• 别名: 2-(5-METHYL-4H-[1,2,4]TRIAZOL-3-YL)-ETHYLAMINE; 2-(3-methyl-1H-1,2,4-triazol-5-yl)ethanamine

登记号

• CAS号: 462651-77-0; 61012-32-6
• MDL号: MFCD09971797

理论计算性质

• Acid pKa: 11.436329
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.546313
• LogD (pH = 7.4): -3.692114
• Log P: -1.6891676
• 摩尔折射率: 36.1695 cm^3
• 极化性: 13.1694565 Å^3
• 极化表面积: 67.59 Å^2

分子性质

产品相关信息

• 纯度: 98%