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

• ChemBase ID: 244566
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: n1c(nn(c1)CC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)Cn1cnc(n1)c1ccccc1
• InChI: InChI=1S/C10H9N3O2/c14-9(15)6-13-7-11-10(12-13)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,15)
• InChIKey: WXHAAPOMKCDXFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21882798
• PubChem SID: 164300476
• PubChem CID: 71695549

CALCULATED PROPERTIES

• Acid pKa: 3.859272
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.12236844
• LogD (pH = 7.4): -1.7399472
• Log P: 1.5253296
• Molar Refractivity: 75.6312 cm^3
• Polarizability: 20.73324 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.959

Product Information

• Purity: 95%