2-methyl-3-[3-(methylsulfanyl)phenyl]-6-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 476498
• 分子式: C15H14N4S
• 平均质量: 282.36346
• 单一同位素质量: 282.09391747
• SMILES: n1(c2nc(c(c3cc(SC)ccc3)cc2)C)cnnc1
• Canonical SMILES: CSc1cccc(c1)c1ccc(nc1C)n1cnnc1
• InChI: InChI=1S/C15H14N4S/c1-11-14(12-4-3-5-13(8-12)20-2)6-7-15(18-11)19-9-16-17-10-19/h3-10H,1-2H3
• InChIKey: KNVLBCLVONEOKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[3-(methylsulfanyl)phenyl]-6-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 2-methyl-3-[3-(methylsulfanyl)phenyl]-6-(1,2,4-triazol-4-yl)pyridine
• 别名: 2-methyl-3-[3-(methylthio)phenyl]-6-(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): 2.5346515
• LogD (pH = 7.4): 2.5592337
• Log P: 2.5595565
• 摩尔折射率: 94.8658 cm^3
• 极化性: 32.584827 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