5-(3-chlorophenyl)-4H-1,2,4-triazole-3-carboxylic acid

• ChemBase编号: 803239
• 分子式: C9H6ClN3O2
• 平均质量: 223.61584
• 单一同位素质量: 223.01485413
• SMILES: n1nc([nH]c1c1cc(ccc1)Cl)C(=O)O
• Canonical SMILES: Clc1cccc(c1)c1nnc([nH]1)C(=O)O
• InChI: InChI=1S/C9H6ClN3O2/c10-6-3-1-2-5(4-6)7-11-8(9(14)15)13-12-7/h1-4H,(H,14,15)(H,11,12,13)
• InChIKey: YCWLKVHEEKFYBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-chlorophenyl)-4H-1,2,4-triazole-3-carboxylic acid
• IUPAC传统名: 5-(3-chlorophenyl)-4H-1,2,4-triazole-3-carboxylic acid
• 别名: 5-(3-CHLOROPHENYL)-4H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID

理论计算性质

• Acid pKa: 3.1053343
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7834002
• LogD (pH = 7.4): -1.6054797
• Log P: 1.5582669
• 摩尔折射率: 65.8688 cm^3
• 极化性: 20.821707 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%