2-chloro-5-[5-(prop-2-yn-1-ylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]pyridine

• ChemBase编号: 96716
• 分子式: C17H10ClF3N4S
• 平均质量: 394.8013096
• 单一同位素质量: 394.02667968
• SMILES: n1(c2cccc(c2)C(F)(F)F)c(nnc1SCC#C)c1ccc(nc1)Cl
• Canonical SMILES: C#CCSc1nnc(n1c1cccc(c1)C(F)(F)F)c1ccc(nc1)Cl
• InChI: InChI=1S/C17H10ClF3N4S/c1-2-8-26-16-24-23-15(11-6-7-14(18)22-10-11)25(16)13-5-3-4-12(9-13)17(19,20)21/h1,3-7,9-10H,8H2
• InChIKey: CWCLYVLHUVCOER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-[5-(prop-2-yn-1-ylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]pyridine
• IUPAC传统名: 2-chloro-5-[5-(prop-2-yn-1-ylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine
• 别名: 2-chloro-5-{5-(prop-2-ynylthio)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}pyridine

登记号

• MDL号: MFCD00275146
• PubChem SID: 162083365
• PubChem CID: 2781964

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.327782
• LogD (pH = 7.4): 4.3278
• Log P: 4.3278
• 摩尔折射率: 118.8687 cm^3
• 极化性: 36.378876 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true