5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-carbaldehyde

• ChemBase ID: 144128
• Molecular Formular: C8H7N3O2S
• Molecular Mass: 209.22508
• Monoisotopic Mass: 209.02589748
• SMILES: Cn1cnnc1Sc1ccc(o1)C=O
• Canonical SMILES: O=Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C8H7N3O2S/c1-11-5-9-10-8(11)14-7-3-2-6(4-12)13-7/h2-5H,1H3
• InChIKey: KMBWSLQWLYHFMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-carbaldehyde
• IUPAC Traditional name: 5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-carbaldehyde
• Synonyms: 5-[(4-Methyl-4H-1,2,4-triazol-3-yl)thio]-2-furaldehyde; 5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furaldehyde

Database IDs

• CAS Number: 938459-16-6
• MDL Number: MFCD09055399
• PubChem SID: 162238345
• PubChem CID: 28065303

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.85297227
• LogD (pH = 7.4): 0.8530388
• Log P: 0.8530397
• Molar Refractivity: 54.5113 cm^3
• Polarizability: 19.546165 Å^3
• Polar Surface Area: 60.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H7N3O2S

DETAILS

Sigma Aldrich - CBR00548

Other Notes
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