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

• ChemBase编号: 31901
• 分子式: C11H11N3O2
• 平均质量: 217.22394
• 单一同位素质量: 217.08512661
• SMILES: c1(nn(c(n1)C)c1ccc(cc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1nc(n(n1)c1ccc(cc1)C)C
• InChI: InChI=1S/C11H11N3O2/c1-7-3-5-9(6-4-7)14-8(2)12-10(13-14)11(15)16/h3-6H,1-2H3,(H,15,16)
• InChIKey: XHFNOIFAKRXWAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(4-methylphenyl)-1H-1,2,4-triazole-3-carboxylic acid
• IUPAC传统名: 5-methyl-1-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid
• 别名: 5-Methyl-1-p-tolyl-1H-[1,2,4]triazole-3-carboxylic acid

登记号

• MDL号: MFCD09260347
• PubChem SID: 160995208
• PubChem CID: 13648474

理论计算性质

• Acid pKa: 2.7762516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37298626
• LogD (pH = 7.4): -1.2500703
• Log P: 2.3030303
• 摩尔折射率: 59.9928 cm^3
• 极化性: 22.401258 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false