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

• ChemBase编号: 802107
• 分子式: C9H6FN3O2
• 平均质量: 207.1612432
• 单一同位素质量: 207.04440467
• SMILES: [nH]1nc(nc1C(=O)O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(n1)C(=O)O
• InChI: InChI=1S/C9H6FN3O2/c10-6-3-1-5(2-4-6)7-11-8(9(14)15)13-12-7/h1-4H,(H,14,15)(H,11,12,13)
• InChIKey: ZPDYFDIOKXVJFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 3.1086717
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2479353
• LogD (pH = 7.4): -2.0994558
• Log P: 1.0969241
• 摩尔折射率: 61.2804 cm^3
• 极化性: 18.651905 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%