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

• ChemBase编号: 270995
• 分子式: C8H15ClN4S
• 平均质量: 234.7495
• 单一同位素质量: 234.07059518
• SMILES: n1(c(nnc1S)C1CCNCC1)C.Cl
• Canonical SMILES: Sc1nnc(n1C)C1CCNCC1.Cl
• InChI: InChI=1S/C8H14N4S.ClH/c1-12-7(10-11-8(12)13)6-2-4-9-5-3-6;/h6,9H,2-5H2,1H3,(H,11,13);1H
• InChIKey: DPKWYYCRBOAGTF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD15200707
• PubChem SID: 164326905
• PubChem CID: 50988491

理论计算性质

• Acid pKa: 7.8523655
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.5564835
• LogD (pH = 7.4): -0.9215763
• Log P: -0.39782643
• 摩尔折射率: 56.4811 cm^3
• 极化性: 21.02496 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 319 - 321°C
• 疏水性(logP): -0.135

产品相关信息

• 纯度: 95%