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

• ChemBase编号: 312687
• 分子式: C10H8BrN3O2
• 平均质量: 282.09342
• 单一同位素质量: 280.97998851
• SMILES: c1(nnn(c1C)c1ccc(cc1)Br)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1C)c1ccc(cc1)Br
• InChI: InChI=1S/C10H8BrN3O2/c1-6-9(10(15)16)12-13-14(6)8-4-2-7(11)3-5-8/h2-5H,1H3,(H,15,16)
• InChIKey: FPTYOFQUENAVEO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD02168482

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09026222
• LogD (pH = 7.4): -0.800229
• Log P: 2.6899357
• 摩尔折射率: 62.4334 cm^3
• 极化性: 23.546824 Å^3
• 极化表面积: 68.01 Å^2