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

• ChemBase编号: 843259
• 分子式: C12H21N3S
• 平均质量: 239.38024
• 单一同位素质量: 239.14561869
• SMILES: n1(c(nc(n1)C)CSC)CC1CCCCC1
• Canonical SMILES: CSCc1nc(nn1CC1CCCCC1)C
• InChI: InChI=1S/C12H21N3S/c1-10-13-12(9-16-2)15(14-10)8-11-6-4-3-5-7-11/h11H,3-9H2,1-2H3
• InChIKey: DLJNGJBCTVLOKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.959011
• LogD (pH = 7.4): 2.9590607
• Log P: 2.9590611
• 摩尔折射率: 81.4258 cm^3
• 极化性: 26.839417 Å^3
• 极化表面积: 30.71 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: 2
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.41
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 4