5-(4-fluorophenyl)-4-[2-(morpholin-4-yl)ethyl]-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 249713
• 分子式: C14H17FN4OS
• 平均质量: 308.3743832
• 单一同位素质量: 308.1107104
• SMILES: n1(c(nnc1S)c1ccc(cc1)F)CCN1CCOCC1
• Canonical SMILES: Fc1ccc(cc1)c1nnc(n1CCN1CCOCC1)S
• InChI: InChI=1S/C14H17FN4OS/c15-12-3-1-11(2-4-12)13-16-17-14(21)19(13)6-5-18-7-9-20-10-8-18/h1-4H,5-10H2,(H,17,21)
• InChIKey: FBISWOXHMLWDOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluorophenyl)-4-[2-(morpholin-4-yl)ethyl]-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-(4-fluorophenyl)-4-[2-(morpholin-4-yl)ethyl]-1,2,4-triazole-3-thiol
• 别名: 5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD07312999
• PubChem SID: 164305623
• PubChem CID: 4962619

理论计算性质

• Acid pKa: 7.7117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7867609
• LogD (pH = 7.4): 1.6379339
• Log P: 1.6600118
• 摩尔折射率: 94.0204 cm^3
• 极化性: 31.7279 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 212 - 214°C
• 疏水性(logP): 1.954

产品相关信息

• 纯度: 95%