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

• ChemBase ID: 253022
• Molecular Formular: C10H9N3O2S
• Molecular Mass: 235.26236
• Monoisotopic Mass: 235.04154754
• SMILES: n1(c(nnc1)SCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CSc1nncn1c1ccccc1
• InChI: InChI=1S/C10H9N3O2S/c14-9(15)6-16-10-12-11-7-13(10)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,15)
• InChIKey: HBNMWSBTNLONCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3682-28-8
• MDL Number: MFCD00227618
• PubChem SID: 164308932
• PubChem CID: 715741

CALCULATED PROPERTIES

• Acid pKa: 3.7561765
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0272524
• LogD (pH = 7.4): -2.638819
• Log P: 0.7255
• Molar Refractivity: 72.687 cm^3
• Polarizability: 23.8178 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 0.668

Product Information

• Purity: 95%