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

• ChemBase ID: 281292
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: n1(nc(cn1)CC(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)Cc1cnn(n1)Cc1ccccc1
• InChI: InChI=1S/C11H11N3O2/c15-11(16)6-10-7-12-14(13-10)8-9-4-2-1-3-5-9/h1-5,7H,6,8H2,(H,15,16)
• InChIKey: XZMLVANSSVBMBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11505645
• PubChem SID: 180666823
• PubChem CID: 39871988

CALCULATED PROPERTIES

• Acid pKa: 3.6645515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.35960457
• LogD (pH = 7.4): -1.8459445
• Log P: 1.4734775
• Molar Refractivity: 69.4382 cm^3
• Polarizability: 21.821974 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.0

Product Information

• Purity: 95%