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

• ChemBase编号: 306447
• 分子式: C9H8BrN3S
• 平均质量: 270.14892
• 单一同位素质量: 268.96223027
• SMILES: n1(c(nnc1S)c1ccc(cc1)Br)C
• Canonical SMILES: Brc1ccc(cc1)c1nnc(n1C)S
• InChI: InChI=1S/C9H8BrN3S/c1-13-8(11-12-9(13)14)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,12,14)
• InChIKey: FHXAECCDIGEICD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 494194-50-2
• MDL号: MFCD02740997

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6837459
• LogD (pH = 7.4): 2.406357
• Log P: 2.6889803
• 摩尔折射率: 74.3332 cm^3
• 极化性: 24.125198 Å^3
• 极化表面积: 30.71 Å^2