2-(3-amino-1H-1,2,4-triazol-1-yl)ethan-1-ol hydrochloride

• ChemBase编号: 310244
• 分子式: C4H9ClN4O
• 平均质量: 164.59346
• 单一同位素质量: 164.04648861
• SMILES: n1c(nn(c1)CCO)N.Cl
• Canonical SMILES: Nc1nn(cn1)CCO.Cl
• InChI: InChI=1S/C4H8N4O.ClH/c5-4-6-3-8(7-4)1-2-9;/h3,9H,1-2H2,(H2,5,7);1H
• InChIKey: VCFDDAFQXQELOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-amino-1H-1,2,4-triazol-1-yl)ethan-1-ol hydrochloride
• IUPAC传统名: 2-(3-amino-1,2,4-triazol-1-yl)ethanol hydrochloride
• 别名: 2-(3-amino-1H-1,2,4-triazol-1-yl)ethanol hydrochloride

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1258869
• LogD (pH = 7.4): -1.1256586
• Log P: -1.1256558
• 摩尔折射率: 45.0742 cm^3
• 极化性: 11.712025 Å^3
• 极化表面积: 76.96 Å^2