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

• ChemBase ID: 63396
• Molecular Formular: C6H4BrN3
• Molecular Mass: 198.02006
• Monoisotopic Mass: 196.95885914
• SMILES: c1n2c(cccc2Br)nn1
• Canonical SMILES: Brc1cccc2n1cnn2
• InChI: InChI=1S/C6H4BrN3/c7-5-2-1-3-6-9-8-4-10(5)6/h1-4H
• InChIKey: HKIWBYJVFCZPIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-[1,2,4]triazolo[4,3-a]pyridine
• IUPAC Traditional name: 5-bromo-[1,2,4]triazolo[4,3-a]pyridine
• Synonyms: 5-Bromo[1,2,4]triazolo[4,3-a]pyridine

Database IDs

• CAS Number: 1172085-67-4
• MDL Number: MFCD11043995
• PubChem SID: 162029135
• PubChem CID: 44118309

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.26782826
• LogD (pH = 7.4): 0.2682011
• Log P: 0.26820588
• Molar Refractivity: 43.5574 cm^3
• Polarizability: 15.380819 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%