(3-bromo-1H-1,2,4-triazol-5-yl)methanol hydrobromide

• ChemBase编号: 310289
• 分子式: C3H5Br2N3O
• 平均质量: 258.8993
• 单一同位素质量: 256.8799358
• SMILES: n1c(n[nH]c1CO)Br.Br
• Canonical SMILES: OCc1nc(n[nH]1)Br.Br
• InChI: InChI=1S/C3H4BrN3O.BrH/c4-3-5-2(1-8)6-7-3;/h8H,1H2,(H,5,6,7);1H
• InChIKey: ZUQCODZAHRTMRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-bromo-1H-1,2,4-triazol-5-yl)methanol hydrobromide
• IUPAC传统名: (5-bromo-2H-1,2,4-triazol-3-yl)methanol hydrobromide
• 别名: (3-bromo-1H-1,2,4-triazol-5-yl)methanol hydrobromide

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.050636888
• LogD (pH = 7.4): -0.36058483
• Log P: -0.044670016
• 摩尔折射率: 33.1599 cm^3
• 极化性: 12.037054 Å^3
• 极化表面积: 61.8 Å^2