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

• ChemBase ID: 55965
• Molecular Formular: C9H9N3O2S
• Molecular Mass: 223.25166
• Monoisotopic Mass: 223.04154754
• SMILES: c1(n(c(nn1)C)C)Sc1oc(cc1)C=O
• Canonical SMILES: Cn1c(Sc2ccc(o2)C=O)nnc1C
• InChI: InChI=1S/C9H9N3O2S/c1-6-10-11-9(12(6)2)15-8-4-3-7(5-13)14-8/h3-5H,1-2H3
• InChIKey: USERAWVDTYYSEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 728035-62-9
• MDL Number: MFCD06017219
• PubChem SID: 162060728
• PubChem CID: 2794783

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9758587
• LogD (pH = 7.4): 0.9761013
• Log P: 0.9761044
• Molar Refractivity: 58.952 cm^3
• Polarizability: 21.295849 Å^3
• Polar Surface Area: 60.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%