3-bromo-[1,2,4]triazolo[4,3-a]pyridine

• ChemBase ID: 69167
• Molecular Formular: C6H4BrN3
• Molecular Mass: 198.02006
• Monoisotopic Mass: 196.95885914
• SMILES: c12ccccn1c(nn2)Br
• Canonical SMILES: Brc1nnc2n1cccc2
• InChI: InChI=1S/C6H4BrN3/c7-6-9-8-5-3-1-2-4-10(5)6/h1-4H
• InChIKey: BOKHADJFZUWNSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-[1,2,4]triazolo[4,3-a]pyridine
• IUPAC Traditional name: 3-bromo-[1,2,4]triazolo[4,3-a]pyridine
• Synonyms: 3-Bromo[1,2,4]triazolo[4,3-a]pyridine

Database IDs

• CAS Number: 4922-68-3
• MDL Number: MFCD11111699
• PubChem SID: 162034896
• PubChem CID: 12264218

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8631536
• LogD (pH = 7.4): 0.8631647
• Log P: 0.8631649
• Molar Refractivity: 43.7774 cm^3
• Polarizability: 15.438377 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%