3-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase编号: 9728
• 分子式: C10H5F6N3S
• 平均质量: 313.2222192
• 单一同位素质量: 313.0108375
• SMILES: c1(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)n[nH]c(=S)[nH]1
• Canonical SMILES: FC(c1cc(cc(c1)C(F)(F)F)c1n[nH]c(=S)[nH]1)(F)F
• InChI: InChI=1S/C10H5F6N3S/c11-9(12,13)5-1-4(7-17-8(20)19-18-7)2-6(3-5)10(14,15)16/h1-3H,(H2,17,18,19,20)
• InChIKey: LZZXOKHNNFOHDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC传统名: 5-[3,5-bis(trifluoromethyl)phenyl]-2,4-dihydro-1,2,4-triazole-3-thione
• 别名: 5-[3,5-Bis(trifluoromethyl)phenyl]-1,2,4-triazole-3-(2H)-thione; 5-[3,5-Bis(trifluoromethyl)phenyl]-1,2,4-triazole-3(2H)thione 97%

登记号

• CAS号: 175276-77-4
• MDL号: MFCD00052515
• PubChem SID: 160973035
• PubChem CID: 2736184

理论计算性质

• Acid pKa: 7.7906976
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 3.9378312
• LogD (pH = 7.4): 3.804748
• Log P: 3.9398825
• 摩尔折射率: 63.7744 cm^3
• 极化性: 22.370283 Å^3
• 极化表面积: 36.42 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: 280°C

安全信息

• 保存注意事项: Irritant
• TSCA收录: false