[1,2,4]triazolo[4,3-a]pyrazin-8-amine

• ChemBase ID: 67036
• Molecular Formular: C5H5N5
• Molecular Mass: 135.1267
• Monoisotopic Mass: 135.05449519
• SMILES: c12c(nccn1cnn2)N
• Canonical SMILES: Nc1nccn2c1nnc2
• InChI: InChI=1S/C5H5N5/c6-4-5-9-8-3-10(5)2-1-7-4/h1-3H,(H2,6,7)
• InChIKey: RDUBUZQXHRTBOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1,2,4]triazolo[4,3-a]pyrazin-8-amine
• IUPAC Traditional name: [1,2,4]triazolo[4,3-a]pyrazin-8-amine
• Synonyms: 8-Amino-1,2,4-triazolo[4,3-a]pyrazine

Database IDs

• CAS Number: 68774-79-8
• MDL Number: MFCD09999200
• PubChem SID: 162032772
• PubChem CID: 325680

CALCULATED PROPERTIES

• Acid pKa: 16.967815
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6531311
• LogD (pH = 7.4): -1.6530442
• Log P: -1.653043
• Molar Refractivity: 39.0096 cm^3
• Polarizability: 12.712761 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%