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

• ChemBase ID: 58955
• Molecular Formular: C6H5N3S
• Molecular Mass: 151.189
• Monoisotopic Mass: 151.02041818
• SMILES: n1nc2n(cccc2)c1S
• Canonical SMILES: Sc1nnc2n1cccc2
• InChI: InChI=1S/C6H5N3S/c10-6-8-7-5-3-1-2-4-9(5)6/h1-4H,(H,8,10)
• InChIKey: ZQMDNIPQCWNIMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1,2,4]triazolo[4,3-a]pyridine-3-thiol
• IUPAC Traditional name: [1,2,4]triazolo[4,3-a]pyridine-3-thiol
• Synonyms: [1,2,4]Triazolo[4,3-a]pyridine-3-thiol; 3-Sulphanyl[1,2,4]triazolo[4,3-a]pyridine

Database IDs

• CAS Number: 6952-68-7
• MDL Number: MFCD03783345
• PubChem SID: 162063718
• PubChem CID: 676422

CALCULATED PROPERTIES

• Acid pKa: 7.613848
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5732966
• LogD (pH = 7.4): 0.37925196
• Log P: 0.57655495
• Molar Refractivity: 43.6357 cm^3
• Polarizability: 15.474813 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.545

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%