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

• ChemBase编号: 803244
• 分子式: C10H6N4O2
• 平均质量: 214.18024
• 单一同位素质量: 214.04907545
• SMILES: n1nc([nH]c1c1cc(ccc1)C#N)C(=O)O
• Canonical SMILES: N#Cc1cccc(c1)c1nnc([nH]1)C(=O)O
• InChI: InChI=1S/C10H6N4O2/c11-5-6-2-1-3-7(4-6)8-12-9(10(15)16)14-13-8/h1-4H,(H,15,16)(H,12,13,14)
• InChIKey: AIAYCNNOWPJVLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 3.1052678
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5310607
• LogD (pH = 7.4): -2.3515687
• Log P: 0.81031835
• 摩尔折射率: 66.7856 cm^3
• 极化性: 20.749578 Å^3
• 极化表面积: 102.66 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%