3-methyl-5-[4-(methylsulfanyl)phenyl]-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 433204
• 分子式: C15H14N4S
• 平均质量: 282.36346
• 单一同位素质量: 282.09391747
• SMILES: n1(c2ncc(cc2C)c2ccc(SC)cc2)cnnc1
• Canonical SMILES: CSc1ccc(cc1)c1cnc(c(c1)C)n1cnnc1
• InChI: InChI=1S/C15H14N4S/c1-11-7-13(12-3-5-14(20-2)6-4-12)8-16-15(11)19-9-17-18-10-19/h3-10H,1-2H3
• InChIKey: XGOVONLDNDKHTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-[4-(methylsulfanyl)phenyl]-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 3-methyl-5-[4-(methylsulfanyl)phenyl]-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 3-methyl-5-[4-(methylthio)phenyl]-2-(4H-1,2,4-triazol-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9303226
• LogD (pH = 7.4): 2.9414637
• Log P: 2.9416077
• 摩尔折射率: 95.3155 cm^3
• 极化性: 32.58381 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.6
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3