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

• ChemBase编号: 311350
• 分子式: C9H8BrN3S
• 平均质量: 270.14892
• 单一同位素质量: 268.96223027
• SMILES: c1(n(c(=S)[nH]n1)C)c1c(Br)cccc1
• Canonical SMILES: Brc1ccccc1c1n[nH]c(=S)n1C
• InChI: InChI=1S/C9H8BrN3S/c1-13-8(11-12-9(13)14)6-4-2-3-5-7(6)10/h2-5H,1H3,(H,12,14)
• InChIKey: YCYXELBWIYJJNP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 58064-57-6
• MDL号: MFCD03407472

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.1743288
• LogD (pH = 7.4): 3.0287945
• Log P: 3.1766143
• 摩尔折射率: 64.3465 cm^3
• 极化性: 24.307919 Å^3
• 极化表面积: 27.63 Å^2