7-bromo-[1,2,4]triazolo[1,5-a]pyridine-2-sulfonyl chloride

• ChemBase ID: 276151
• Molecular Formular: C6H3BrClN3O2S
• Molecular Mass: 296.52892
• Monoisotopic Mass: 294.88178703
• SMILES: c1(nc2n(n1)ccc(c2)Br)S(=O)(=O)Cl
• Canonical SMILES: Brc1ccn2c(c1)nc(n2)S(=O)(=O)Cl
• InChI: InChI=1S/C6H3BrClN3O2S/c7-4-1-2-11-5(3-4)9-6(10-11)14(8,12)13/h1-3H
• InChIKey: RGQUELBJOKNWBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-[1,2,4]triazolo[1,5-a]pyridine-2-sulfonyl chloride
• IUPAC Traditional name: 7-bromo-[1,2,4]triazolo[1,5-a]pyridine-2-sulfonyl chloride
• Synonyms: 7-bromo-[1,2,4]triazolo[1,5-a]pyridine-2-sulfonyl chloride

Database IDs

• MDL Number: MFCD19382055
• PubChem SID: 164332061
• PubChem CID: 54594027

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5586488
• LogD (pH = 7.4): 2.5586488
• Log P: 2.5586488
• Molar Refractivity: 66.5147 cm^3
• Polarizability: 21.715158 Å^3
• Polar Surface Area: 64.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.597

Product Information

• Purity: 95%