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

• ChemBase编号: 257324
• 分子式: C7H12N4OS
• 平均质量: 200.26138
• 单一同位素质量: 200.07318202
• SMILES: c1(n(c(nn1)S)C)N1CCOCC1
• Canonical SMILES: Sc1nnc(n1C)N1CCOCC1
• InChI: InChI=1S/C7H12N4OS/c1-10-6(8-9-7(10)13)11-2-4-12-5-3-11/h2-5H2,1H3,(H,9,13)
• InChIKey: YXGMOJMATVVZCN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09041978
• PubChem SID: 164313234
• PubChem CID: 16768372

理论计算性质

• Acid pKa: 7.8598876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46707296
• LogD (pH = 7.4): 0.34554476
• Log P: 0.4692508
• 摩尔折射率: 54.5852 cm^3
• 极化性: 19.616861 Å^3
• 极化表面积: 43.18 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: 194 - 196°C
• 疏水性(logP): -1.917

产品相关信息

• 纯度: 95%