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

• ChemBase编号: 261569
• 分子式: C11H11N3O2
• 平均质量: 217.22394
• 单一同位素质量: 217.08512661
• SMILES: c1(nnn(c1C)c1cc(ccc1)C)C(=O)O
• Canonical SMILES: Cc1cccc(c1)n1nnc(c1C)C(=O)O
• InChI: InChI=1S/C11H11N3O2/c1-7-4-3-5-9(6-7)14-8(2)10(11(15)16)12-13-14/h3-6H,1-2H3,(H,15,16)
• InChIKey: CFWWWVDWLUAXPU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD02168479
• PubChem SID: 164317479
• PubChem CID: 15399548

理论计算性质

• Acid pKa: 2.847712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16506967
• LogD (pH = 7.4): -1.0555604
• Log P: 2.4346044
• 摩尔折射率: 59.8518 cm^3
• 极化性: 22.402885 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

理化性质

• 熔点: 157 - 159°C
• 疏水性(logP): 2.268

产品相关信息

• 纯度: 95%