2H,3H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

• ChemBase ID: 285079
• Molecular Formular: C5H4N4O
• Molecular Mass: 136.11146
• Monoisotopic Mass: 136.03851077
• SMILES: n12c(=O)[nH]nc1cncc2
• Canonical SMILES: O=c1[nH]nc2n1ccnc2
• InChI: InChI=1S/C5H4N4O/c10-5-8-7-4-3-6-1-2-9(4)5/h1-3H,(H,8,10)
• InChIKey: CLGWVBPVZYVPMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
• IUPAC Traditional name: 2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
• Synonyms: 2H,3H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

Database IDs

• MDL Number: MFCD20488877
• PubChem SID: 180670610
• PubChem CID: 21828217

CALCULATED PROPERTIES

• Acid pKa: 9.666599
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.17653836
• LogD (pH = 7.4): 0.17439818
• Log P: 0.17656578
• Molar Refractivity: 33.281 cm^3
• Polarizability: 12.140558 Å^3
• Polar Surface Area: 57.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): -1.384

Product Information

• Purity: 95%