ethyl 2-[3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]acetate

• ChemBase ID: 123718
• Molecular Formular: C11H12N4O2
• Molecular Mass: 232.23858
• Monoisotopic Mass: 232.09602564
• SMILES: n1c(n[nH]c1CC(=O)OCC)c1ncccc1
• Canonical SMILES: CCOC(=O)Cc1[nH]nc(n1)c1ccccn1
• InChI: InChI=1S/C11H12N4O2/c1-2-17-10(16)7-9-13-11(15-14-9)8-5-3-4-6-12-8/h3-6H,2,7H2,1H3,(H,13,14,15)
• InChIKey: DPLNPVJABPTLCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]acetate
• IUPAC Traditional name: ethyl 2-[5-(pyridin-2-yl)-2H-1,2,4-triazol-3-yl]acetate
• Synonyms: ethyl 2-(3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl)acetate

Database IDs

• PubChem SID: 162218071
• PubChem CID: 39841049

CALCULATED PROPERTIES

• Acid pKa: 7.558825
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6187147
• LogD (pH = 7.4): 1.4019369
• Log P: 1.6223845
• Molar Refractivity: 72.1042 cm^3
• Polarizability: 23.790726 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true