(5-phenyl-4H-1,2,4-triazol-3-yl)methanamine hydrate dihydrochloride

• ChemBase编号: 310304
• 分子式: C9H14Cl2N4O
• 平均质量: 265.13966
• 单一同位素质量: 264.05446645
• SMILES: [nH]1c(nnc1CN)c1ccccc1.Cl.Cl.O
• Canonical SMILES: NCc1nnc([nH]1)c1ccccc1.O.Cl.Cl
• InChI: InChI=1S/C9H10N4.2ClH.H2O/c10-6-8-11-9(13-12-8)7-4-2-1-3-5-7;;;/h1-5H,6,10H2,(H,11,12,13);2*1H;1H2
• InChIKey: AMTBLRHWRCLALA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2438061
• LogD (pH = 7.4): -0.59852564
• Log P: -0.20478952
• 摩尔折射率: 62.131 cm^3
• 极化性: 19.905512 Å^3
• 极化表面积: 67.59 Å^2