5-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole

• ChemBase编号: 367430
• 分子式: C13H12FN5OS
• 平均质量: 305.3306832
• 单一同位素质量: 305.07465925
• SMILES: c1(c2nc(no2)CSC)nnn(c1)Cc1ccc(F)cc1
• Canonical SMILES: CSCc1noc(n1)c1nnn(c1)Cc1ccc(cc1)F
• InChI: InChI=1S/C13H12FN5OS/c1-21-8-12-15-13(20-17-12)11-7-19(18-16-11)6-9-2-4-10(14)5-3-9/h2-5,7H,6,8H2,1H3
• InChIKey: TYWWWHATEAPYAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-{1-[(4-fluorophenyl)methyl]-1,2,3-triazol-4-yl}-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• 别名: 5-[1-(4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]-3-[(methylthio)methyl]-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0079966
• LogD (pH = 7.4): 3.0079968
• Log P: 3.0079968
• 摩尔折射率: 100.5977 cm^3
• 极化性: 29.499823 Å^3
• 极化表面积: 69.63 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: 5
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.99
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5