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

• ChemBase ID: 240744
• Molecular Formular: C5H5N3O3
• Molecular Mass: 155.1115
• Monoisotopic Mass: 155.03309104
• SMILES: n1n(cc(n1)C=O)CC(=O)O
• Canonical SMILES: O=Cc1nnn(c1)CC(=O)O
• InChI: InChI=1S/C5H5N3O3/c9-3-4-1-8(7-6-4)2-5(10)11/h1,3H,2H2,(H,10,11)
• InChIKey: KSGBEEROVNQAAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20660491
• PubChem SID: 164296654
• PubChem CID: 23139142

CALCULATED PROPERTIES

• Acid pKa: 2.8319364
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7278895
• LogD (pH = 7.4): -3.6062117
• Log P: -0.114741206
• Molar Refractivity: 45.6018 cm^3
• Polarizability: 12.617865 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.835

Product Information

• Purity: 95%