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

• ChemBase编号: 272188
• 分子式: C10H17ClN4S
• 平均质量: 260.78678
• 单一同位素质量: 260.08624524
• SMILES: n1(c(nnc1S)C1CNCCC1)C1CC1.Cl
• Canonical SMILES: Sc1nnc(n1C1CC1)C1CCCNC1.Cl
• InChI: InChI=1S/C10H16N4S.ClH/c15-10-13-12-9(14(10)8-3-4-8)7-2-1-5-11-6-7;/h7-8,11H,1-6H2,(H,13,15);1H
• InChIKey: LTBOXWBBMADVIG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18380621
• PubChem SID: 164328098
• PubChem CID: 50988805

理论计算性质

• Acid pKa: 7.830006
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.912827
• LogD (pH = 7.4): -0.27617523
• Log P: 0.20016007
• 摩尔折射率: 63.5383 cm^3
• 极化性: 23.977112 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: 334 - 336°C
• 疏水性(logP): 0.599

产品相关信息

• 纯度: 95%