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

• ChemBase编号: 234439
• 分子式: C15H17F3N4S
• 平均质量: 342.3824896
• 单一同位素质量: 342.11260222
• SMILES: n1(c(nnc1S)CN1CCCCC1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: Sc1nnc(n1c1ccccc1C(F)(F)F)CN1CCCCC1
• InChI: InChI=1S/C15H17F3N4S/c16-15(17,18)11-6-2-3-7-12(11)22-13(19-20-14(22)23)10-21-8-4-1-5-9-21/h2-3,6-7H,1,4-5,8-10H2,(H,20,23)
• InChIKey: UASOCGWCZBVPBB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06357840
• PubChem SID: 164290349
• PubChem CID: 2512499

理论计算性质

• Acid pKa: 7.4483876
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.518996
• LogD (pH = 7.4): 2.3252957
• Log P: 2.3906357
• 摩尔折射率: 97.6911 cm^3
• 极化性: 32.46717 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.549

产品相关信息

• 纯度: 95%