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

• ChemBase编号: 761749
• 分子式: C12H14N4OS
• 平均质量: 262.33076
• 单一同位素质量: 262.08883209
• SMILES: n1c(n[nH]c1C)CNC(=O)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C12H14N4OS/c1-8-14-11(16-15-8)7-13-12(17)9-5-3-4-6-10(9)18-2/h3-6H,7H2,1-2H3,(H,13,17)(H,14,15,16)
• InChIKey: IVDCHGSVZYVWCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.04521
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7121847
• LogD (pH = 7.4): 1.7031926
• Log P: 1.7126414
• 摩尔折射率: 74.2175 cm^3
• 极化性: 27.185171 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.99
• LOG S: -1.96
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4