2-[5-(4-bromophenyl)-4H-1,2,4-triazol-3-yl]acetic acid

• ChemBase ID: 811161
• Molecular Formular: C10H8BrN3O2
• Molecular Mass: 282.09342
• Monoisotopic Mass: 280.97998851
• SMILES: C(C(=O)O)c1nnc([nH]1)c1ccc(cc1)Br
• Canonical SMILES: OC(=O)Cc1nnc([nH]1)c1ccc(cc1)Br
• InChI: InChI=1S/C10H8BrN3O2/c11-7-3-1-6(2-4-7)10-12-8(13-14-10)5-9(15)16/h1-4H,5H2,(H,15,16)(H,12,13,14)
• InChIKey: AAVVTZWBDRNFEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 885281-00-5

CALCULATED PROPERTIES

• Acid pKa: 3.2546394
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5611757
• LogD (pH = 7.4): -1.7422379
• Log P: 1.4442883
• Molar Refractivity: 72.7382 cm^3
• Polarizability: 23.634106 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%