4-(3-methoxypropyl)-5-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 101970
• 分子式: C13H14F3N3OS
• 平均质量: 317.3299696
• 单一同位素质量: 317.08096774
• SMILES: n1(c(nnc1S)c1ccc(C(F)(F)F)cc1)CCCOC
• Canonical SMILES: COCCCn1c(S)nnc1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H14F3N3OS/c1-20-8-2-7-19-11(17-18-12(19)21)9-3-5-10(6-4-9)13(14,15)16/h3-6H,2,7-8H2,1H3,(H,18,21)
• InChIKey: AZJCUZUKSXZWBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methoxypropyl)-5-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 4-(3-methoxypropyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thiol
• 别名: 4-(3-methoxypropyl)-5-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazole-3-thiol

登记号

• CAS号: 261965-18-8
• MDL号: MFCD00105841
• PubChem SID: 162088146
• PubChem CID: 2743575

理论计算性质

• Acid pKa: 7.34432
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.805057
• LogD (pH = 7.4): 2.4994173
• Log P: 2.8110604
• 摩尔折射率: 88.593 cm^3
• 极化性: 28.674206 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%