3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase编号: 93973
• 分子式: C3H2F3N3S
• 平均质量: 169.1282896
• 单一同位素质量: 168.99215274
• SMILES: [nH]1c(=S)[nH]c(n1)C(F)(F)F
• Canonical SMILES: FC(c1n[nH]c(=S)[nH]1)(F)F
• InChI: InChI=1S/C3H2F3N3S/c4-3(5,6)1-7-2(10)9-8-1/h(H2,7,8,9,10)
• InChIKey: GNXURBGECTYCRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC传统名: 5-(trifluoromethyl)-2,4-dihydro-1,2,4-triazole-3-thione
• 别名: 5-(Trifluoromethyl)-4H-1,2,4-triazole-3(2H)thione; 3-Mercapto-5-trifluoromethyl Triazole; 1,2-Dihydro-5-(trifluoromethyl)-3H-1,2,4-triazole-3-thione; 5-Trifluoromethyl-4H-1,2,4-triazole-3(2H)thione

登记号

• CAS号: 68744-64-9
• MDL号: MFCD00044613
• PubChem SID: 162080628
• PubChem CID: 2724175

理论计算性质

• Acid pKa: 7.4951086
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 1.4582987
• LogD (pH = 7.4): 1.2286028
• Log P: 1.4623398
• 摩尔折射率: 32.1667 cm^3
• 极化性: 11.605446 Å^3
• 极化表面积: 36.42 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

• 溶解度: DMSO; Ether
• 外观: White Solid
• 熔点: 153-155°C

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: Irritant/Stench