ethyl 1H-1,2,4-triazole-5-carboxylate

• ChemBase ID: 310178
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: c1(ncn[nH]1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ncn[nH]1
• InChI: InChI=1S/C5H7N3O2/c1-2-10-5(9)4-6-3-7-8-4/h3H,2H2,1H3,(H,6,7,8)
• InChIKey: DHZYWCBUDKTLGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24254373
• LogD (pH = 7.4): -1.3535209
• Log P: 0.12873997
• Molar Refractivity: 35.1706 cm^3
• Polarizability: 12.655813 Å^3
• Polar Surface Area: 67.87 Å^2