1-(carbamoylmethyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 262232
• Molecular Formular: C5H6N4O3
• Molecular Mass: 170.12614
• Monoisotopic Mass: 170.04399007
• SMILES: c1(nnn(c1)CC(=O)N)C(=O)O
• Canonical SMILES: NC(=O)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C5H6N4O3/c6-4(10)2-9-1-3(5(11)12)7-8-9/h1H,2H2,(H2,6,10)(H,11,12)
• InChIKey: PJLXEYXLAVFYIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-(carbamoylmethyl)-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-(carbamoylmethyl)-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD16664781
• PubChem SID: 164318142
• PubChem CID: 54592516

CALCULATED PROPERTIES

• Acid pKa: 3.023524
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.7065592
• LogD (pH = 7.4): -4.737052
• Log P: -1.265296
• Molar Refractivity: 48.1094 cm^3
• Polarizability: 13.789272 Å^3
• Polar Surface Area: 111.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): -1.442

Product Information

• Purity: 95%