6,8-dibromo-2-methyl-[1,2,4]triazolo[1,5-a]pyrazine

• ChemBase ID: 50826
• Molecular Formular: C6H4Br2N4
• Molecular Mass: 291.93076
• Monoisotopic Mass: 289.88027015
• SMILES: c12n(nc(n1)C)cc(nc2Br)Br
• Canonical SMILES: Brc1cn2nc(nc2c(n1)Br)C
• InChI: InChI=1S/C6H4Br2N4/c1-3-9-6-5(8)10-4(7)2-12(6)11-3/h2H,1H3
• InChIKey: RRSNBXYGYCPJBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dibromo-2-methyl-[1,2,4]triazolo[1,5-a]pyrazine
• IUPAC Traditional name: 6,8-dibromo-2-methyl-[1,2,4]triazolo[1,5-a]pyrazine
• Synonyms: 6,8-Dibromo-2-methyl-[1,2,4]triazolo[1,5-a]pyrazine; 6,8-Dibromo-2-methyl[1,2,4]triazolo[1,5-a]pyrazine

Database IDs

• CAS Number: 1198475-31-8
• MDL Number: MFCD12406131
• PubChem SID: 162055589
• PubChem CID: 45588466

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7423878
• LogD (pH = 7.4): 2.7423897
• Log P: 2.7423897
• Molar Refractivity: 64.1492 cm^3
• Polarizability: 19.542225 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%; 95+%