6-bromo-[1,2,4]triazolo[1,5-a]pyrazine

• ChemBase ID: 67925
• Molecular Formular: C5H3BrN4
• Molecular Mass: 199.00812
• Monoisotopic Mass: 197.95410812
• SMILES: c12cnc(cn1ncn2)Br
• Canonical SMILES: Brc1ncc2n(c1)ncn2
• InChI: InChI=1S/C5H3BrN4/c6-4-2-10-5(1-7-4)8-3-9-10/h1-3H
• InChIKey: NSBUNHOQZFWJHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-[1,2,4]triazolo[1,5-a]pyrazine
• IUPAC Traditional name: 6-bromo-[1,2,4]triazolo[1,5-a]pyrazine
• Synonyms: 6-Bromo[1,2,4]triazolo[1,5-a]pyrazine

Database IDs

• CAS Number: 935547-73-2; 1233026-51-1
• MDL Number: MFCD12923113
• PubChem SID: 162033660
• PubChem CID: 52982869

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9214084
• LogD (pH = 7.4): 0.9214093
• Log P: 0.9214093
• Molar Refractivity: 51.0598 cm^3
• Polarizability: 14.613361 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%