1-(2,6-dichlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid

• ChemBase编号: 269984
• 分子式: C10H7Cl2N3O2
• 平均质量: 272.08748
• 单一同位素质量: 270.99153184
• SMILES: n1(nc(nc1C)C(=O)O)c1c(Cl)cccc1Cl
• Canonical SMILES: Clc1cccc(c1n1nc(nc1C)C(=O)O)Cl
• InChI: InChI=1S/C10H7Cl2N3O2/c1-5-13-9(10(16)17)14-15(5)8-6(11)3-2-4-7(8)12/h2-4H,1H3,(H,16,17)
• InChIKey: MADPRXZRBSFAKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dichlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid
• IUPAC传统名: 1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
• 别名: 1-(2,6-dichlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid

登记号

• MDL号: MFCD12106486
• PubChem SID: 164325894
• PubChem CID: 43652277

理论计算性质

• Acid pKa: 2.7756038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25538516
• LogD (pH = 7.4): -0.6215199
• Log P: 2.9315996
• 摩尔折射率: 64.5612 cm^3
• 极化性: 24.536589 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.1

产品相关信息

• 纯度: 95%