4-cyclopropyl-5-(piperidin-4-yl)-4H-1,2,4-triazole-3-thiol hydrochloride

• ChemBase编号: 270942
• 分子式: C10H17ClN4S
• 平均质量: 260.78678
• 单一同位素质量: 260.08624524
• SMILES: n1(c(nnc1S)C1CCNCC1)C1CC1.Cl
• Canonical SMILES: Sc1nnc(n1C1CC1)C1CCNCC1.Cl
• InChI: InChI=1S/C10H16N4S.ClH/c15-10-13-12-9(14(10)8-1-2-8)7-3-5-11-6-4-7;/h7-8,11H,1-6H2,(H,13,15);1H
• InChIKey: QAGYIZGOMPYJBI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD15200708
• PubChem SID: 164326852
• PubChem CID: 50988807

理论计算性质

• Acid pKa: 7.859666
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0960703
• LogD (pH = 7.4): -0.46124196
• Log P: 0.06727468
• 摩尔折射率: 63.6923 cm^3
• 极化性: 23.977303 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 318 - 320°C
• 疏水性(logP): 0.449

产品相关信息

• 纯度: 95%