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

• ChemBase ID: 24174
• Molecular Formular: C7H6ClN3O2S
• Molecular Mass: 231.65944
• Monoisotopic Mass: 230.98692513
• SMILES: c1(Sc2nc[nH]n2)oc(cc1)C=O.Cl
• Canonical SMILES: O=Cc1ccc(o1)Sc1n[nH]cn1.Cl
• InChI: InChI=1S/C7H5N3O2S.ClH/c11-3-5-1-2-6(12-5)13-7-8-4-9-10-7;/h1-4H,(H,8,9,10);1H
• InChIKey: NCJLFHRQDOBDSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997680
• PubChem SID: 160987481
• PubChem CID: 46736002

CALCULATED PROPERTIES

• Acid pKa: 8.729498
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3202306
• LogD (pH = 7.4): 1.3010236
• Log P: 1.3204856
• Molar Refractivity: 49.7778 cm^3
• Polarizability: 17.798143 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