ethyl 3-(1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate

• ChemBase ID: 34119
• Molecular Formular: C12H10N4O3
• Molecular Mass: 258.2328
• Monoisotopic Mass: 258.0752902
• SMILES: c1cc2nnc(n2cc1C(=O)OCC)c1oncc1
• Canonical SMILES: CCOC(=O)c1ccc2n(c1)c(nn2)c1ccno1
• InChI: InChI=1S/C12H10N4O3/c1-2-18-12(17)8-3-4-10-14-15-11(16(10)7-8)9-5-6-13-19-9/h3-7H,2H2,1H3
• InChIKey: SCVIBRVLUDUBRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
• IUPAC Traditional name: ethyl 3-(1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
• Synonyms: Ethyl 3-isoxazol-5-yl[1,2,4]triazolo[4,3-a]-pyridine-6-carboxylate

Database IDs

• MDL Number: MFCD12027010
• PubChem SID: 160997426
• PubChem CID: 25219506

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.46869
• LogD (pH = 7.4): 0.46869934
• Log P: 0.46869946
• Molar Refractivity: 79.3476 cm^3
• Polarizability: 25.009628 Å^3
• Polar Surface Area: 82.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false