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

• ChemBase ID: 64824
• Molecular Formular: C6H4BrN3S
• Molecular Mass: 230.08506
• Monoisotopic Mass: 228.93093014
• SMILES: c1c(cn2c(c1)nnc2S)Br
• Canonical SMILES: Brc1ccc2n(c1)c(S)nn2
• InChI: InChI=1S/C6H4BrN3S/c7-4-1-2-5-8-9-6(11)10(5)3-4/h1-3H,(H,9,11)
• InChIKey: AFQWVXJSXQFTIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-[1,2,4]triazolo[4,3-a]pyridine-3-thiol
• IUPAC Traditional name: 6-bromo-[1,2,4]triazolo[4,3-a]pyridine-3-thiol
• Synonyms: 6-Bromo[1,2,4]triazolo[4,3-a]pyridine-3-thiol; 6-Bromo-[1,2,4]triazolo[4,3-a]pyridine-3-thiol

Database IDs

• CAS Number: 1093092-64-8
• MDL Number: MFCD11504977
• PubChem SID: 162030563
• PubChem CID: 44118321

CALCULATED PROPERTIES

• Acid pKa: 6.9890165
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3319246
• LogD (pH = 7.4): 0.83191085
• Log P: 1.3453076
• Molar Refractivity: 51.2585 cm^3
• Polarizability: 18.391321 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: 97%