3-[(E)-2-(5-methylfuran-2-yl)ethenyl]-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase ID: 255847
• Molecular Formular: C9H9N3OS
• Molecular Mass: 207.25226
• Monoisotopic Mass: 207.04663292
• SMILES: [nH]1c(=S)[nH]nc1/C=C/c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)/C=C/c1n[nH]c(=S)[nH]1
• InChI: InChI=1S/C9H9N3OS/c1-6-2-3-7(13-6)4-5-8-10-9(14)12-11-8/h2-5H,1H3,(H2,10,11,12,14)/b5-4+
• InChIKey: YDNYUEONBNKKRC-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(E)-2-(5-methylfuran-2-yl)ethenyl]-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC Traditional name: 5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-2,4-dihydro-1,2,4-triazole-3-thione
• Synonyms: 3-[(E)-2-(5-methylfuran-2-yl)ethenyl]-4,5-dihydro-1H-1,2,4-triazole-5-thione

Database IDs

• MDL Number: MFCD09040619
• PubChem SID: 164311757
• PubChem CID: 16228684

CALCULATED PROPERTIES

• Acid pKa: 7.812966
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.9473023
• LogD (pH = 7.4): 1.8198
• Log P: 1.949251
• Molar Refractivity: 59.1133 cm^3
• Polarizability: 21.871319 Å^3
• Polar Surface Area: 49.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 275 - 277°C
• Hydrophobicity(logP): 0.944

Product Information

• Purity: 95%