2-(5-phenyl-4H-1,2,4-triazol-3-yl)acetic acid

• ChemBase ID: 33071
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: [nH]1c(nnc1CC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)Cc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C10H9N3O2/c14-9(15)6-8-11-10(13-12-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,14,15)(H,11,12,13)
• InChIKey: LUBYKFDMRGPUHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-phenyl-4H-1,2,4-triazol-3-yl)acetic acid; 2-(5-phenyl-1H-1,2,4-triazol-3-yl)acetic acid
• IUPAC Traditional name: (5-phenyl-4H-1,2,4-triazol-3-yl)acetic acid; (5-phenyl-1H-1,2,4-triazol-3-yl)acetic acid
• Synonyms: (5-Phenyl-4H-1,2,4-triazol-3-yl)acetic acid; (5-PHENYL-4H-[1,2,4]TRIAZOL-3-YL)-ACETIC ACID; 2-(5-phenyl-1H-1,2,4-triazol-3-yl)acetic acid

Database IDs

• CAS Number: 328084-14-6
• MDL Number: MFCD08754071; MFCD05864569
• PubChem SID: 160996378
• PubChem CID: 17609309

CALCULATED PROPERTIES

• Acid pKa: 4.107891
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4780852
• LogD (pH = 7.4): -2.1658177
• Log P: 0.93438756
• Molar Refractivity: 65.1154 cm^3
• Polarizability: 20.736938 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%