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

• ChemBase编号: 311819
• 分子式: C9H8BrN3OS
• 平均质量: 286.14832
• 单一同位素质量: 284.95714489
• SMILES: c1(n(c(=S)[nH]n1)C)c1c(ccc(c1)Br)O
• Canonical SMILES: Brc1ccc(c(c1)c1n[nH]c(=S)n1C)O
• InChI: InChI=1S/C9H8BrN3OS/c1-13-8(11-12-9(13)15)6-4-5(10)2-3-7(6)14/h2-4,14H,1H3,(H,12,15)
• InChIKey: SLYDYXWQQJZQFZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 406184-39-2
• MDL号: MFCD20503016

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8698828
• LogD (pH = 7.4): 2.6651573
• Log P: 2.873049
• 摩尔折射率: 66.3274 cm^3
• 极化性: 24.9767 Å^3
• 极化表面积: 47.86 Å^2