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

• ChemBase编号: 252808
• 分子式: C11H18N4O2S
• 平均质量: 270.35122
• 单一同位素质量: 270.11504684
• SMILES: n1(c(nnc1S)N1CCOCC1)CC1OCCC1
• Canonical SMILES: Sc1nnc(n1CC1CCCO1)N1CCOCC1
• InChI: InChI=1S/C11H18N4O2S/c18-11-13-12-10(14-3-6-16-7-4-14)15(11)8-9-2-1-5-17-9/h9H,1-8H2,(H,13,18)
• InChIKey: PPRYRQSBWFHMST-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08691154
• PubChem SID: 164308718
• PubChem CID: 16227438

理论计算性质

• Acid pKa: 7.935711
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8859865
• LogD (pH = 7.4): 0.78153634
• Log P: 0.8878398
• 摩尔折射率: 72.8399 cm^3
• 极化性: 26.953436 Å^3
• 极化表面积: 52.41 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: 186 - 188°C
• 疏水性(logP): -1.945

产品相关信息

• 纯度: 95%