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

• ChemBase编号: 506813
• 分子式: C13H17N3OS
• 平均质量: 263.35858
• 单一同位素质量: 263.10923318
• SMILES: c1(nc(nn1C)COCC)c1c(SC)cccc1
• Canonical SMILES: CCOCc1nn(c(n1)c1ccccc1SC)C
• InChI: InChI=1S/C13H17N3OS/c1-4-17-9-12-14-13(16(2)15-12)10-7-5-6-8-11(10)18-3/h5-8H,4,9H2,1-3H3
• InChIKey: AIPPJHAWCXDHND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(ethoxymethyl)-1-methyl-5-[2-(methylsulfanyl)phenyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-(ethoxymethyl)-1-methyl-5-[2-(methylsulfanyl)phenyl]-1,2,4-triazole
• 别名: 3-(ethoxymethyl)-1-methyl-5-[2-(methylthio)phenyl]-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): 3.0142918
• LogD (pH = 7.4): 3.014299
• Log P: 3.014299
• 摩尔折射率: 97.8224 cm^3
• 极化性: 29.386036 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.59
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5