methyl 5-oxo-4,5-dihydro-1H-1,2,4-triazole-3-carboxylate

• ChemBase ID: 309597
• Molecular Formular: C4H5N3O3
• Molecular Mass: 143.1008
• Monoisotopic Mass: 143.03309104
• SMILES: c1([nH]c(=O)[nH]n1)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C4H5N3O3/c1-10-3(8)2-5-4(9)7-6-2/h1H3,(H2,5,6,7,9)
• InChIKey: AGPKBXZPKSLZOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-oxo-4,5-dihydro-1H-1,2,4-triazole-3-carboxylate
• IUPAC Traditional name: methyl 5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxylate
• Synonyms: methyl 5-oxo-4,5-dihydro-1H-1,2,4-triazole-3-carboxylate

Database IDs

• CAS Number: 57281-13-7
• MDL Number: MFCD02853194

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.22747485
• LogD (pH = 7.4): -0.53975534
• Log P: -0.22103688
• Molar Refractivity: 29.7296 cm^3
• Polarizability: 11.47801 Å^3
• Polar Surface Area: 79.79 Å^2