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

• ChemBase编号: 861945
• 分子式: C15H18N6OS
• 平均质量: 330.40802
• 单一同位素质量: 330.12628023
• SMILES: c1(nc(nn1CCO)CCSC)c1ccc(n2cnnc2)cc1
• Canonical SMILES: OCCn1nc(nc1c1ccc(cc1)n1cnnc1)CCSC
• InChI: InChI=1S/C15H18N6OS/c1-23-9-6-14-18-15(21(19-14)7-8-22)12-2-4-13(5-3-12)20-10-16-17-11-20/h2-5,10-11,22H,6-9H2,1H3
• InChIKey: DWTQGRMFIOKJEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385103
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1061369
• LogD (pH = 7.4): 1.1063454
• Log P: 1.106348
• 摩尔折射率: 125.3996 cm^3
• 极化性: 35.44949 Å^3
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.62
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 7