2-{3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}ethanethioamide

• ChemBase ID: 267331
• Molecular Formular: C8H8N4OS
• Molecular Mass: 208.24032
• Monoisotopic Mass: 208.0418819
• SMILES: n12c(=O)n(nc1cccc2)CC(=S)N
• Canonical SMILES: NC(=S)Cn1nc2n(c1=O)cccc2
• InChI: InChI=1S/C8H8N4OS/c9-6(14)5-12-8(13)11-4-2-1-3-7(11)10-12/h1-4H,5H2,(H2,9,14)
• InChIKey: ZEYBCNRGCKVFNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}ethanethioamide
• IUPAC Traditional name: 2-{3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl}ethanethioamide
• Synonyms: 2-{3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}ethanethioamide

Database IDs

• MDL Number: MFCD09950556
• PubChem SID: 164323241
• PubChem CID: 24710736

CALCULATED PROPERTIES

• Acid pKa: 11.549635
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.27151304
• LogD (pH = 7.4): 0.27154022
• Log P: 0.27187815
• Molar Refractivity: 57.5394 cm^3
• Polarizability: 21.180622 Å^3
• Polar Surface Area: 61.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 0.201

Product Information

• Purity: 95%