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

• ChemBase ID: 245959
• Molecular Formular: C5H3BrN4
• Molecular Mass: 199.00812
• Monoisotopic Mass: 197.95410812
• SMILES: n12c(ncn2)cncc1Br
• Canonical SMILES: Brc1cncc2n1ncn2
• InChI: InChI=1S/C5H3BrN4/c6-4-1-7-2-5-8-3-9-10(4)5/h1-3H
• InChIKey: ZGVWVYMGLBYAKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21604036
• PubChem SID: 164301869
• PubChem CID: 71757837

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4162421
• LogD (pH = 7.4): 0.4162428
• Log P: 0.4162428
• Molar Refractivity: 49.9996 cm^3
• Polarizability: 14.609197 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.218

Product Information

• Purity: 95%