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

• ChemBase ID: 34120
• Molecular Formular: C13H11N5O2
• Molecular Mass: 269.25874
• Monoisotopic Mass: 269.09127462
• SMILES: c1cc2nnc(n2cc1C(=O)OCC)c1cncnc1
• Canonical SMILES: CCOC(=O)c1ccc2n(c1)c(nn2)c1cncnc1
• InChI: InChI=1S/C13H11N5O2/c1-2-20-13(19)9-3-4-11-16-17-12(18(11)7-9)10-5-14-8-15-6-10/h3-8H,2H2,1H3
• InChIKey: CNGDYWVUIILUMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027011
• PubChem SID: 160997427
• PubChem CID: 25219507

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.26056588
• LogD (pH = 7.4): 0.2606416
• Log P: 0.26064256
• Molar Refractivity: 84.6924 cm^3
• Polarizability: 27.183855 Å^3
• Polar Surface Area: 82.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false