5-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-3-(2-methylphenyl)-1,2,4-oxadiazole

• ChemBase编号: 657802
• 分子式: C13H13N5OS
• 平均质量: 287.34022
• 单一同位素质量: 287.08408106
• SMILES: n1c(noc1CSc1n(cnn1)C)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1noc(n1)CSc1nncn1C
• InChI: InChI=1S/C13H13N5OS/c1-9-5-3-4-6-10(9)12-15-11(19-17-12)7-20-13-16-14-8-18(13)2/h3-6,8H,7H2,1-2H3
• InChIKey: STNOHNCLRRXYME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-3-(2-methylphenyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl}-3-(2-methylphenyl)-1,2,4-oxadiazole
• 别名: 3-(2-methylphenyl)-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]methyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.510218
• LogD (pH = 7.4): 2.5103412
• Log P: 2.5103426
• 摩尔折射率: 91.5135 cm^3
• 极化性: 29.694233 Å^3
• 极化表面积: 69.63 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: 5
• 质子供体: 0
• Log P: 0.82
• LOG S: -1.99
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4