8-bromo-[1,2,4]triazolo[1,5-a]pyridine

• ChemBase ID: 64443
• Molecular Formular: C6H4BrN3
• Molecular Mass: 198.02006
• Monoisotopic Mass: 196.95885914
• SMILES: c12n(ncn1)cccc2Br
• Canonical SMILES: Brc1cccn2c1ncn2
• InChI: InChI=1S/C6H4BrN3/c7-5-2-1-3-10-6(5)8-4-9-10/h1-4H
• InChIKey: NATZWIFAAIXCTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-[1,2,4]triazolo[1,5-a]pyridine
• IUPAC Traditional name: 8-bromo-[1,2,4]triazolo[1,5-a]pyridine
• Synonyms: 8-Bromo[1,2,4]triazolo[1,5-a]pyridine

Database IDs

• CAS Number: 868362-18-9
• MDL Number: MFCD10699199
• PubChem SID: 162030182
• PubChem CID: 11492110

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9334304
• LogD (pH = 7.4): 1.9335581
• Log P: 1.9335598
• Molar Refractivity: 52.3745 cm^3
• Polarizability: 15.338575 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: 98%