5-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 230800
• Molecular Formular: C15H9BrF3N3S
• Molecular Mass: 400.2162696
• Monoisotopic Mass: 398.96526496
• SMILES: n1(c(nnc1S)c1c(Br)cccc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Sc1nnc(n1c1cccc(c1)C(F)(F)F)c1ccccc1Br
• InChI: InChI=1S/C15H9BrF3N3S/c16-12-7-2-1-6-11(12)13-20-21-14(23)22(13)10-5-3-4-9(8-10)15(17,18)19/h1-8H,(H,21,23)
• InChIKey: KJGQLFMQKQZDBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thiol
• Synonyms: 5-(2-Bromo-phenyl)-4-(3-trifluoromethyl-phenyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03949045
• PubChem SID: 164286710
• PubChem CID: 1292591

CALCULATED PROPERTIES

• Acid pKa: 7.093737
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7968574
• LogD (pH = 7.4): 4.350888
• Log P: 4.8075
• Molar Refractivity: 110.4038 cm^3
• Polarizability: 33.746876 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.183

Product Information

• Purity: 95%