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

• ChemBase ID: 811174
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: C(C(=O)O)c1nnc([nH]1)Cc1ccccc1
• Canonical SMILES: OC(=O)Cc1nnc([nH]1)Cc1ccccc1
• InChI: InChI=1S/C11H11N3O2/c15-11(16)7-10-12-9(13-14-10)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,15,16)(H,12,13,14)
• InChIKey: UGZFNTSAGLRUGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 885281-04-9

CALCULATED PROPERTIES

• Acid pKa: 3.8995714
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7686313
• LogD (pH = 7.4): -2.3624802
• Log P: 0.70127565
• Molar Refractivity: 59.1764 cm^3
• Polarizability: 21.840511 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%