6-nitro-[1,2,4]triazolo[1,5-a]pyridine-2-sulfonyl chloride

• ChemBase ID: 276156
• Molecular Formular: C6H3ClN4O4S
• Molecular Mass: 262.63042
• Monoisotopic Mass: 261.95635328
• SMILES: c1(nc2n(n1)cc([N+](=O)[O-])cc2)S(=O)(=O)Cl
• Canonical SMILES: [O-][N+](=O)c1ccc2n(c1)nc(n2)S(=O)(=O)Cl
• InChI: InChI=1S/C6H3ClN4O4S/c7-16(14,15)6-8-5-2-1-4(11(12)13)3-10(5)9-6/h1-3H
• InChIKey: IJSIWEKPRFVAPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-[1,2,4]triazolo[1,5-a]pyridine-2-sulfonyl chloride
• IUPAC Traditional name: 6-nitro-[1,2,4]triazolo[1,5-a]pyridine-2-sulfonyl chloride
• Synonyms: 6-nitro-[1,2,4]triazolo[1,5-a]pyridine-2-sulfonyl chloride

Database IDs

• MDL Number: MFCD19382057
• PubChem SID: 164332066
• PubChem CID: 54594031

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7298803
• LogD (pH = 7.4): 1.7298803
• Log P: 1.7298803
• Molar Refractivity: 66.2166 cm^3
• Polarizability: 20.745306 Å^3
• Polar Surface Area: 110.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.787

Product Information

• Purity: 95%