ethyl 3-ethyl-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate

• ChemBase ID: 59238
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: c1ccc(n2c1nnc2CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cccc2n1c(CC)nn2
• InChI: InChI=1S/C11H13N3O2/c1-3-9-12-13-10-7-5-6-8(14(9)10)11(15)16-4-2/h5-7H,3-4H2,1-2H3
• InChIKey: SCLPXVXYFUUENB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18064593
• PubChem SID: 162064001
• PubChem CID: 51342196

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9022388
• LogD (pH = 7.4): 0.90297496
• Log P: 0.9029844
• Molar Refractivity: 61.8716 cm^3
• Polarizability: 22.307116 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false