[4-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methanamine dihydrochloride

• ChemBase编号: 248058
• 分子式: C7H16Cl2N4
• 平均质量: 227.13474
• 单一同位素质量: 226.07520189
• SMILES: n1(c(nnc1CN)C(C)C)C.Cl.Cl
• Canonical SMILES: NCc1nnc(n1C)C(C)C.Cl.Cl
• InChI: InChI=1S/C7H14N4.2ClH/c1-5(2)7-10-9-6(4-8)11(7)3;;/h5H,4,8H2,1-3H3;2*1H
• InChIKey: CCRFAROBIYCPAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methanamine dihydrochloride
• IUPAC传统名: (5-isopropyl-4-methyl-1,2,4-triazol-3-yl)methanamine dihydrochloride
• 别名: [4-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methanamine dihydrochloride

登记号

• PubChem SID: 164303968
• PubChem CID: 71758377

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6745226
• LogD (pH = 7.4): -0.9799436
• Log P: -0.31647804
• 摩尔折射率: 45.5682 cm^3
• 极化性: 16.837547 Å^3
• 极化表面积: 56.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.932

产品相关信息

• 纯度: 95%