3-(ethoxymethyl)-1-(2-methylphenyl)-5-[(methylsulfanyl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 593196
• 分子式: C14H19N3OS
• 平均质量: 277.38516
• 单一同位素质量: 277.12488324
• SMILES: n1(c(nc(n1)COCC)CSC)c1c(C)cccc1
• Canonical SMILES: CSCc1nc(nn1c1ccccc1C)COCC
• InChI: InChI=1S/C14H19N3OS/c1-4-18-9-13-15-14(10-19-3)17(16-13)12-8-6-5-7-11(12)2/h5-8H,4,9-10H2,1-3H3
• InChIKey: CVLQVYKPYMHDQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(ethoxymethyl)-1-(2-methylphenyl)-5-[(methylsulfanyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-(ethoxymethyl)-1-(2-methylphenyl)-5-[(methylsulfanyl)methyl]-1,2,4-triazole
• 别名: 3-(ethoxymethyl)-1-(2-methylphenyl)-5-[(methylthio)methyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2164788
• LogD (pH = 7.4): 3.2164812
• Log P: 3.2164814
• 摩尔折射率: 81.3823 cm^3
• 极化性: 31.244513 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.05
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 6