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

• ChemBase编号: 234348
• 分子式: C14H17ClN4S
• 平均质量: 308.82958
• 单一同位素质量: 308.08624524
• SMILES: n1(c(nnc1S)CN1CCCCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1c(nnc1S)CN1CCCCC1
• InChI: InChI=1S/C14H17ClN4S/c15-11-4-6-12(7-5-11)19-13(16-17-14(19)20)10-18-8-2-1-3-9-18/h4-7H,1-3,8-10H2,(H,17,20)
• InChIKey: HXPABTAIMOEMFI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 65924-81-4
• MDL号: MFCD06357393
• PubChem SID: 164290258
• PubChem CID: 4994562

理论计算性质

• Acid pKa: 7.65446
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.10112
• LogD (pH = 7.4): 2.047444
• Log P: 2.0600147
• 摩尔折射率: 96.5222 cm^3
• 极化性: 33.297638 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): 3.373

产品相关信息

• 纯度: 95%