3-(morpholin-4-yl)-4-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase编号: 266400
• 分子式: C8H11F3N4OS
• 平均质量: 268.2593496
• 单一同位素质量: 268.06056665
• SMILES: n1(c(n[nH]c1=S)N1CCOCC1)CC(F)(F)F
• Canonical SMILES: FC(Cn1c(n[nH]c1=S)N1CCOCC1)(F)F
• InChI: InChI=1S/C8H11F3N4OS/c9-8(10,11)5-15-6(12-13-7(15)17)14-1-3-16-4-2-14/h1-5H2,(H,13,17)
• InChIKey: MNGPUZWMHAEQNH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD15209663
• PubChem SID: 164322310
• PubChem CID: 47002689

理论计算性质

• Acid pKa: 7.557592
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5499883
• LogD (pH = 7.4): 1.3462873
• Log P: 1.5534896
• 摩尔折射率: 59.4459 cm^3
• 极化性: 21.788052 Å^3
• 极化表面积: 40.1 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: 175 - 177°C
• 疏水性(logP): -2.388

产品相关信息

• 纯度: 95%