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

• ChemBase ID: 50825
• Molecular Formular: C5H2Br2N4
• Molecular Mass: 277.90418
• Monoisotopic Mass: 275.86462008
• SMILES: c12n(cc(nc1Br)Br)ncn2
• Canonical SMILES: Brc1nc(Br)c2n(c1)ncn2
• InChI: InChI=1S/C5H2Br2N4/c6-3-1-11-5(4(7)10-3)8-2-9-11/h1-2H
• InChIKey: KUILFTQAMHFSPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 944709-42-6
• MDL Number: MFCD09701977
• PubChem SID: 162055588
• PubChem CID: 44630666

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8956838
• LogD (pH = 7.4): 1.895684
• Log P: 1.895684
• Molar Refractivity: 59.5248 cm^3
• Polarizability: 17.852013 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+%