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

• ChemBase编号: 658885
• 分子式: C14H12F3N5OS
• 平均质量: 355.3381896
• 单一同位素质量: 355.07146569
• SMILES: c1(c2nc(no2)CSC)nnn(c1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CSCc1noc(n1)c1nnn(c1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C14H12F3N5OS/c1-24-8-12-18-13(23-20-12)11-7-22(21-19-11)6-9-4-2-3-5-10(9)14(15,16)17/h2-5,7H,6,8H2,1H3
• InChIKey: FTUCPZWUFGBTIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(methylsulfanyl)methyl]-5-(1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazol-4-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-[(methylsulfanyl)methyl]-5-(1-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3-triazol-4-yl)-1,2,4-oxadiazole
• 别名: 3-[(methylthio)methyl]-5-{1-[2-(trifluoromethyl)benzyl]-1H-1,2,3-triazol-4-yl}-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): 3.7393498
• LogD (pH = 7.4): 3.7393498
• Log P: 3.7393498
• 摩尔折射率: 106.355 cm^3
• 极化性: 30.975418 Å^3
• 极化表面积: 69.63 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: 5
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.8
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 6