1-[(dimethylcarbamoyl)methyl]-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 262234
• Molecular Formular: C7H10N4O3
• Molecular Mass: 198.1793
• Monoisotopic Mass: 198.0752902
• SMILES: c1(nnn(c1)CC(=O)N(C)C)C(=O)O
• Canonical SMILES: CN(C(=O)Cn1nnc(c1)C(=O)O)C
• InChI: InChI=1S/C7H10N4O3/c1-10(2)6(12)4-11-3-5(7(13)14)8-9-11/h3H,4H2,1-2H3,(H,13,14)
• InChIKey: KPQKNPZQTZXPIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(dimethylcarbamoyl)methyl]-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-[(dimethylcarbamoyl)methyl]-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-[(dimethylcarbamoyl)methyl]-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD12913104
• PubChem SID: 164318144
• PubChem CID: 45792005

CALCULATED PROPERTIES

• Acid pKa: 3.0235229
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2592082
• LogD (pH = 7.4): -4.2897
• Log P: -0.81794393
• Molar Refractivity: 57.9028 cm^3
• Polarizability: 17.386341 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): -0.746

Product Information

• Purity: 95%