ethyl 5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate

• ChemBase ID: 66905
• Molecular Formular: C8H12N4O2
• Molecular Mass: 196.20648
• Monoisotopic Mass: 196.09602564
• SMILES: c12CNCCn1c(nn2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nnc2n1CCNC2
• InChI: InChI=1S/C8H12N4O2/c1-2-14-8(13)7-11-10-6-5-9-3-4-12(6)7/h9H,2-5H2,1H3
• InChIKey: LTINTLJABVYOMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate
• IUPAC Traditional name: ethyl 5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate
• Synonyms: Ethyl 5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine-3-carboxylate; Ethyl 5,6,7,8-tetrahydro[1,2,4]triazolo-[4,3-a]pyrazine-3-carboxylate

Database IDs

• CAS Number: 723286-68-8
• MDL Number: MFCD08273912
• PubChem SID: 162032641
• PubChem CID: 17998728

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9975809
• LogD (pH = 7.4): -0.9455933
• Log P: -0.88417965
• Molar Refractivity: 50.9828 cm^3
• Polarizability: 18.864754 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%