2-[(diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid

• ChemBase ID: 233233
• Molecular Formular: C16H13N3O2S
• Molecular Mass: 311.35832
• Monoisotopic Mass: 311.07284767
• SMILES: n1(c(nnc1SCC(=O)O)c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H13N3O2S/c20-14(21)11-22-16-18-17-15(12-7-3-1-4-8-12)19(16)13-9-5-2-6-10-13/h1-10H,11H2,(H,20,21)
• InChIKey: AVUOMUDSGDOION-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 54559-45-4
• MDL Number: MFCD01571879
• PubChem SID: 164289143
• PubChem CID: 699546

CALCULATED PROPERTIES

• Acid pKa: 4.090075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4960991
• LogD (pH = 7.4): -0.23560992
• Log P: 2.9212
• Molar Refractivity: 107.7886 cm^3
• Polarizability: 34.06891 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.766

Product Information

• Purity: 95%