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

• ChemBase ID: 124315
• Molecular Formular: C10H11N5O2
• Molecular Mass: 233.22664
• Monoisotopic Mass: 233.09127462
• SMILES: c1(nc([nH]n1)CC(=O)OCC)c1nccnc1
• Canonical SMILES: CCOC(=O)Cc1nc(n[nH]1)c1cnccn1
• InChI: InChI=1S/C10H11N5O2/c1-2-17-9(16)5-8-13-10(15-14-8)7-6-11-3-4-12-7/h3-4,6H,2,5H2,1H3,(H,13,14,15)
• InChIKey: XHVPPOYMAZYQBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218668
• PubChem CID: 39860347

CALCULATED PROPERTIES

• Acid pKa: 7.3587747
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3828153
• LogD (pH = 7.4): 0.0797106
• Log P: 0.38861737
• Molar Refractivity: 69.9473 cm^3
• Polarizability: 22.936396 Å^3
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true