2-(3-methyl-5-{[4-(methylsulfanyl)phenyl]methyl}-1H-1,2,4-triazol-1-yl)ethan-1-ol

• ChemBase编号: 337968
• 分子式: C13H17N3OS
• 平均质量: 263.35858
• 单一同位素质量: 263.10923318
• SMILES: n1c(n(nc1C)CCO)Cc1ccc(SC)cc1
• Canonical SMILES: OCCn1nc(nc1Cc1ccc(cc1)SC)C
• InChI: InChI=1S/C13H17N3OS/c1-10-14-13(16(15-10)7-8-17)9-11-3-5-12(18-2)6-4-11/h3-6,17H,7-9H2,1-2H3
• InChIKey: VUIFSGJHOXZCCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-5-{[4-(methylsulfanyl)phenyl]methyl}-1H-1,2,4-triazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(3-methyl-5-{[4-(methylsulfanyl)phenyl]methyl}-1,2,4-triazol-1-yl)ethanol
• 别名: 2-{3-methyl-5-[4-(methylthio)benzyl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.38808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1645825
• LogD (pH = 7.4): 2.1649132
• Log P: 2.1649175
• 摩尔折射率: 86.9737 cm^3
• 极化性: 28.474712 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.21
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 5