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

• ChemBase编号: 234346
• 分子式: C14H18N4S
• 平均质量: 274.38452
• 单一同位素质量: 274.1252176
• SMILES: c1(n(c(nn1)S)c1ccccc1)CN1CCCCC1
• Canonical SMILES: Sc1nnc(n1c1ccccc1)CN1CCCCC1
• InChI: InChI=1S/C14H18N4S/c19-14-16-15-13(11-17-9-5-2-6-10-17)18(14)12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H,16,19)
• InChIKey: RZOKXMHGUALLKN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 65924-80-3
• MDL号: MFCD06357403
• PubChem SID: 164290256
• PubChem CID: 4994560

理论计算性质

• Acid pKa: 8.060213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4939744
• LogD (pH = 7.4): 1.6263729
• Log P: 1.5626602
• 摩尔折射率: 91.7174 cm^3
• 极化性: 31.458693 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): 2.657

产品相关信息

• 纯度: 95%