3-(5-ethyl-4H-1,2,4-triazol-3-yl)aniline dihydrochloride

• ChemBase编号: 310249
• 分子式: C10H14Cl2N4
• 平均质量: 261.15096
• 单一同位素质量: 260.05955183
• SMILES: c1(nnc([nH]1)CC)c1cc(N)ccc1.Cl.Cl
• Canonical SMILES: CCc1nnc([nH]1)c1cccc(c1)N.Cl.Cl
• InChI: InChI=1S/C10H12N4.2ClH/c1-2-9-12-10(14-13-9)7-4-3-5-8(11)6-7;;/h3-6H,2,11H2,1H3,(H,12,13,14);2*1H
• InChIKey: FFNSYNIYBJPUEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.90732706
• LogD (pH = 7.4): 0.91331506
• Log P: 0.913769
• 摩尔折射率: 68.0986 cm^3
• 极化性: 21.276463 Å^3
• 极化表面积: 67.59 Å^2