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

• ChemBase ID: 261873
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: n1n(c(c(n1)CC(=O)O)C)c1ccccc1
• Canonical SMILES: OC(=O)Cc1nnn(c1C)c1ccccc1
• InChI: InChI=1S/C11H11N3O2/c1-8-10(7-11(15)16)12-13-14(8)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,15,16)
• InChIKey: KUVPLFJZMWEDDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-1-phenyl-1H-1,2,3-triazol-4-yl)acetic acid
• IUPAC Traditional name: (5-methyl-1-phenyl-1,2,3-triazol-4-yl)acetic acid
• Synonyms: 2-(5-methyl-1-phenyl-1H-1,2,3-triazol-4-yl)acetic acid

Database IDs

• MDL Number: MFCD10003291
• PubChem SID: 164317783
• PubChem CID: 24274769

CALCULATED PROPERTIES

• Acid pKa: 4.0113015
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4024898
• LogD (pH = 7.4): -1.2513347
• Log P: 1.9013485
• Molar Refractivity: 58.862 cm^3
• Polarizability: 22.489855 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.18

Product Information

• Purity: 95%