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

• ChemBase ID: 239894
• Molecular Formular: C20H21N3O2S
• Molecular Mass: 367.46464
• Monoisotopic Mass: 367.13544793
• SMILES: n1(c(nnc1SCC(=O)O)c1ccc(C(C)(C)C)cc1)c1ccccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C20H21N3O2S/c1-20(2,3)15-11-9-14(10-12-15)18-21-22-19(26-13-17(24)25)23(18)16-7-5-4-6-8-16/h4-12H,13H2,1-3H3,(H,24,25)
• InChIKey: OIABDBWVECDPBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01571789
• PubChem SID: 164295804
• PubChem CID: 980499

CALCULATED PROPERTIES

• Acid pKa: 4.0843296
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1177344
• LogD (pH = 7.4): 1.3875281
• Log P: 4.5484
• Molar Refractivity: 126.4545 cm^3
• Polarizability: 41.362225 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.942

Product Information

• Purity: 95%