4-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 57472
• Molecular Formular: C9H6F3N3S
• Molecular Mass: 245.2242496
• Monoisotopic Mass: 245.02345287
• SMILES: c1nnc(n1c1ccccc1C(F)(F)F)S
• Canonical SMILES: Sc1nncn1c1ccccc1C(F)(F)F
• InChI: InChI=1S/C9H6F3N3S/c10-9(11,12)6-3-1-2-4-7(6)15-5-13-14-8(15)16/h1-5H,(H,14,16)
• InChIKey: WIDPGOMVFKGRCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-[2-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thiol
• Synonyms: 4-[2-(Trifluoromethyl)phenyl]-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 306936-80-1
• MDL Number: MFCD00833298
• PubChem SID: 162062235
• PubChem CID: 2777730

CALCULATED PROPERTIES

• Acid pKa: 6.9472833
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8051326
• LogD (pH = 7.4): 1.269392
• Log P: 1.82
• Molar Refractivity: 67.6794 cm^3
• Polarizability: 20.743977 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%