3-hydroxy-1H-1,2,4-triazole-5-carboxylic acid

• ChemBase编号: 120804
• 分子式: C3H3N3O3
• 平均质量: 129.07422
• 单一同位素质量: 129.01744097
• SMILES: n1c([nH]nc1O)C(=O)O
• Canonical SMILES: Oc1n[nH]c(n1)C(=O)O
• InChI: InChI=1S/C3H3N3O3/c7-2(8)1-4-3(9)6-5-1/h(H,7,8)(H2,4,5,6,9)
• InChIKey: KNSPHEMRHVERJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1H-1,2,4-triazole-5-carboxylic acid; 5-hydroxy-1H-1,2,4-triazole-3-carboxylic acid
• IUPAC传统名: 5-hydroxy-2H-1,2,4-triazole-3-carboxylic acid; 5-hydroxy-1H-1,2,4-triazole-3-carboxylic acid
• 别名: 3-hydroxy-1H-1,2,4-triazole-5-carboxylic acid; 5-HYDROXY-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID

登记号

• CAS号: 4538-16-3
• PubChem SID: 162215157
• PubChem CID: 3159586

理论计算性质

• Acid pKa: 2.7487187
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.403417
• LogD (pH = 7.4): -3.9857192
• Log P: 0.316425
• 摩尔折射率: 27.2908 cm^3
• 极化性: 9.565013 Å^3
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%