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

• ChemBase ID: 67352
• Molecular Formular: C5H8N4
• Molecular Mass: 124.14382
• Monoisotopic Mass: 124.07489628
• SMILES: c12CNCCn1ncn2
• Canonical SMILES: N1CCn2c(C1)ncn2
• InChI: InChI=1S/C5H8N4/c1-2-9-5(3-6-1)7-4-8-9/h4,6H,1-3H2
• InChIKey: DXJKRLHHCGXHMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyrazine
• IUPAC Traditional name: 5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyrazine
• Synonyms: 5,6,7,8-Tetrahydro[1,2,4]triazolo[1,5-a]pyrazine

Database IDs

• CAS Number: 233278-56-3
• MDL Number: MFCD09835083
• PubChem SID: 162033087
• PubChem CID: 18406919

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9495451
• LogD (pH = 7.4): -0.88839597
• Log P: -0.8254234
• Molar Refractivity: 44.7415 cm^3
• Polarizability: 12.515079 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%