1-cyclohexyl-3-(2-methoxyethyl)-5-[(methylsulfanyl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 764604
• 分子式: C13H23N3OS
• 平均质量: 269.40622
• 单一同位素质量: 269.15618337
• SMILES: n1(c(nc(n1)CCOC)CSC)C1CCCCC1
• Canonical SMILES: CSCc1nc(nn1C1CCCCC1)CCOC
• InChI: InChI=1S/C13H23N3OS/c1-17-9-8-12-14-13(10-18-2)16(15-12)11-6-4-3-5-7-11/h11H,3-10H2,1-2H3
• InChIKey: RJFRYJVCQKUYKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(2-methoxyethyl)-5-[(methylsulfanyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-cyclohexyl-3-(2-methoxyethyl)-5-[(methylsulfanyl)methyl]-1,2,4-triazole
• 别名: 1-cyclohexyl-3-(2-methoxyethyl)-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): 2.6025639
• LogD (pH = 7.4): 2.6025958
• Log P: 2.6025963
• 摩尔折射率: 87.8478 cm^3
• 极化性: 29.378115 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: 2.36
• LOG S: -3.18
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 6