5-[2-(ethylsulfanyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 728160
• 分子式: C14H18FN3S
• 平均质量: 279.3762232
• 单一同位素质量: 279.12054681
• SMILES: n1(nc(nc1CCSCC)C)Cc1ccc(F)cc1
• Canonical SMILES: CCSCCc1nc(nn1Cc1ccc(cc1)F)C
• InChI: InChI=1S/C14H18FN3S/c1-3-19-9-8-14-16-11(2)17-18(14)10-12-4-6-13(15)7-5-12/h4-7H,3,8-10H2,1-2H3
• InChIKey: HOIFHHCWKBVLMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(ethylsulfanyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 5-[2-(ethylsulfanyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methyl-1,2,4-triazole
• 别名: 5-[2-(ethylthio)ethyl]-1-(4-fluorobenzyl)-3-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): 3.472478
• LogD (pH = 7.4): 3.4729834
• Log P: 3.4729898
• 摩尔折射率: 89.9086 cm^3
• 极化性: 29.376633 Å^3
• 极化表面积: 30.71 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: 2
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.69
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 6