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

• ChemBase编号: 514233
• 分子式: C13H16ClN3S
• 平均质量: 281.80424
• 单一同位素质量: 281.07534621
• SMILES: n1c(n(nc1Cc1cc(Cl)ccc1)CC)CSC
• Canonical SMILES: CSCc1nc(nn1CC)Cc1cccc(c1)Cl
• InChI: InChI=1S/C13H16ClN3S/c1-3-17-13(9-18-2)15-12(16-17)8-10-5-4-6-11(14)7-10/h4-7H,3,8-9H2,1-2H3
• InChIKey: MTVVALKXNCYYQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-chlorophenyl)methyl]-1-ethyl-5-[(methylsulfanyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-[(3-chlorophenyl)methyl]-1-ethyl-5-[(methylsulfanyl)methyl]-1,2,4-triazole
• 别名: 3-(3-chlorobenzyl)-1-ethyl-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): 3.6649427
• LogD (pH = 7.4): 3.6649733
• Log P: 3.6649737
• 摩尔折射率: 89.9561 cm^3
• 极化性: 29.817638 Å^3
• 极化表面积: 30.71 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: 2
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.98
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 5