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

• ChemBase ID: 9728
• Molecular Formular: C10H5F6N3S
• Molecular Mass: 313.2222192
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC Traditional name: 5-[3,5-bis(trifluoromethyl)phenyl]-2,4-dihydro-1,2,4-triazole-3-thione
• Synonyms: 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%

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 7.7906976
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.9378312
• LogD (pH = 7.4): 3.804748
• Log P: 3.9398825
• Molar Refractivity: 63.7744 cm^3
• Polarizability: 22.370283 Å^3
• Polar Surface Area: 36.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 280°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false