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

• ChemBase编号: 252786
• 分子式: C11H14N4O2S
• 平均质量: 266.31946
• 单一同位素质量: 266.08374671
• SMILES: n1(c(nnc1S)N1CCOCC1)Cc1occc1
• Canonical SMILES: Sc1nnc(n1Cc1ccco1)N1CCOCC1
• InChI: InChI=1S/C11H14N4O2S/c18-11-13-12-10(14-3-6-16-7-4-14)15(11)8-9-2-1-5-17-9/h1-2,5H,3-4,6-8H2,(H,13,18)
• InChIKey: CODKMDZDCCCUJI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08691140
• PubChem SID: 164308696
• PubChem CID: 16227423

理论计算性质

• Acid pKa: 7.5541334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2499976
• LogD (pH = 7.4): 1.0344694
• Log P: 1.2539705
• 摩尔折射率: 71.5887 cm^3
• 极化性: 26.086918 Å^3
• 极化表面积: 56.32 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

• 熔点: 151 - 153°C
• 疏水性(logP): -0.973

产品相关信息

• 纯度: 95%