5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-amine hydrochloride

• ChemBase编号: 310217
• 分子式: C9H11ClN4O
• 平均质量: 226.66284
• 单一同位素质量: 226.06213867
• SMILES: [nH]1c(nnc1N)c1ccc(cc1)OC.Cl
• Canonical SMILES: COc1ccc(cc1)c1nnc([nH]1)N.Cl
• InChI: InChI=1S/C9H10N4O.ClH/c1-14-7-4-2-6(3-5-7)8-11-9(10)13-12-8;/h2-5H,1H3,(H3,10,11,12,13);1H
• InChIKey: VJIPAWYVBULUJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.61450934
• LogD (pH = 7.4): 0.6164459
• Log P: 0.61674714
• 摩尔折射率: 64.9675 cm^3
• 极化性: 20.180155 Å^3
• 极化表面积: 76.82 Å^2