5-(4H-1,2,4-triazol-3-ylsulfanyl)furan-2-carbaldehyde

• ChemBase ID: 14311
• Molecular Formular: C7H5N3O2S
• Molecular Mass: 195.1985
• Monoisotopic Mass: 195.01024742
• SMILES: c1(Sc2nc[nH]n2)oc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(o1)Sc1n[nH]cn1
• InChI: InChI=1S/C7H5N3O2S/c11-3-5-1-2-6(12-5)13-7-8-4-9-10-7/h1-4H,(H,8,9,10)
• InChIKey: MJDCESOFVFBUOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4H-1,2,4-triazol-3-ylsulfanyl)furan-2-carbaldehyde; 5-(1H-1,2,4-triazol-3-ylsulfanyl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(4H-1,2,4-triazol-3-ylsulfanyl)furan-2-carbaldehyde; 5-(1H-1,2,4-triazol-3-ylsulfanyl)furan-2-carbaldehyde
• Synonyms: 5-(4H-1,2,4-triazol-3-ylthio)-2-furaldehyde; 5-(1H-[1,2,4]Triazol-3-ylsulfanyl)-furan-2-carbaldehyde

Database IDs

• CAS Number: 797807-53-5
• MDL Number: MFCD05237300; MFCD18839918
• PubChem SID: 160977618
• PubChem CID: 1112171

CALCULATED PROPERTIES

• Acid pKa: 8.729498
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.62845993
• LogD (pH = 7.4): 0.5711067
• Log P: 0.6293636
• Molar Refractivity: 49.6146 cm^3
• Polarizability: 17.800049 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false