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

• ChemBase编号: 803241
• 分子式: C10H9N3O2
• 平均质量: 203.19736
• 单一同位素质量: 203.06947654
• SMILES: n1nc([nH]c1c1cc(ccc1)C)C(=O)O
• Canonical SMILES: Cc1cccc(c1)c1nnc([nH]1)C(=O)O
• InChI: InChI=1S/C10H9N3O2/c1-6-3-2-4-7(5-6)8-11-9(10(14)15)13-12-8/h2-5H,1H3,(H,14,15)(H,11,12,13)
• InChIKey: HSAJDNNMKVQGLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 3.1071253
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8759441
• LogD (pH = 7.4): -1.7146801
• Log P: 1.4676436
• 摩尔折射率: 66.1052 cm^3
• 极化性: 20.655224 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%