2-{[5-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase ID: 234098
• Molecular Formular: C17H11BrF3N3O2S
• Molecular Mass: 458.2523496
• Monoisotopic Mass: 456.97074427
• SMILES: n1(c(nnc1SCC(=O)O)c1c(Br)cccc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1cccc(c1)C(F)(F)F)c1ccccc1Br
• InChI: InChI=1S/C17H11BrF3N3O2S/c18-13-7-2-1-6-12(13)15-22-23-16(27-9-14(25)26)24(15)11-5-3-4-10(8-11)17(19,20)21/h1-8H,9H2,(H,25,26)
• InChIKey: MOMQDALGZORFQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[5-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• Synonyms: ({5-(2-bromophenyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}thio)acetic acid

Database IDs

• MDL Number: MFCD05262628
• PubChem SID: 164290008
• PubChem CID: 2106379

CALCULATED PROPERTIES

• Acid pKa: 3.7199662
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8127248
• LogD (pH = 7.4): 1.2155557
• Log P: 4.5958
• Molar Refractivity: 121.3851 cm^3
• Polarizability: 38.081387 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.221

Product Information

• Purity: 95%