5-[5-(benzylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]-2-chloropyridine

• ChemBase编号: 96713
• 分子式: C21H14ClF3N4S
• 平均质量: 446.8758696
• 单一同位素质量: 446.05797981
• SMILES: n1(c2cccc(c2)C(F)(F)F)c(nnc1SCc1ccccc1)c1ccc(nc1)Cl
• Canonical SMILES: Clc1ccc(cn1)c1nnc(n1c1cccc(c1)C(F)(F)F)SCc1ccccc1
• InChI: InChI=1S/C21H14ClF3N4S/c22-18-10-9-15(12-26-18)19-27-28-20(30-13-14-5-2-1-3-6-14)29(19)17-8-4-7-16(11-17)21(23,24)25/h1-12H,13H2
• InChIKey: JKMWNDKDRVSUDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(benzylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]-2-chloropyridine
• IUPAC传统名: 5-[5-(benzylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-chloropyridine
• 别名: 5-{5-(benzylthio)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}-2-chloropyridine

登记号

• MDL号: MFCD00275143
• PubChem SID: 162083362
• PubChem CID: 2781958

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.83058
• LogD (pH = 7.4): 5.8306
• Log P: 5.8306
• 摩尔折射率: 135.9011 cm^3
• 极化性: 43.30683 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false