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

• ChemBase ID: 66906
• Molecular Formular: C8H8N4O2
• Molecular Mass: 192.17472
• Monoisotopic Mass: 192.06472552
• SMILES: c12cnccn1c(nn2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nnc2n1ccnc2
• InChI: InChI=1S/C8H8N4O2/c1-2-14-8(13)7-11-10-6-5-9-3-4-12(6)7/h3-5H,2H2,1H3
• InChIKey: AIXPIVVNGMBMGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl [1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate
• IUPAC Traditional name: ethyl [1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate
• Synonyms: Ethyl [1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate; 1,2,4-Triazolo[4,3-a]pyrazine-3-carboxylic acid ethyl ester

Database IDs

• CAS Number: 723286-67-7
• MDL Number: MFCD09909674
• PubChem SID: 162032642
• PubChem CID: 45789928

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.88074523
• LogD (pH = 7.4): -0.8807449
• Log P: -0.8807449
• Molar Refractivity: 50.2468 cm^3
• Polarizability: 17.898235 Å^3
• Polar Surface Area: 69.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%