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

• ChemBase ID: 255883
• Molecular Formular: C10H9N3S
• Molecular Mass: 203.26356
• Monoisotopic Mass: 203.0517183
• SMILES: [nH]1c(=S)[nH]nc1/C=C/c1ccccc1
• Canonical SMILES: S=c1[nH]nc([nH]1)/C=C/c1ccccc1
• InChI: InChI=1S/C10H9N3S/c14-10-11-9(12-13-10)7-6-8-4-2-1-3-5-8/h1-7H,(H2,11,12,13,14)/b7-6+
• InChIKey: ALHGVKAIXXQXJE-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040618
• PubChem SID: 164311793
• PubChem CID: 15353443

CALCULATED PROPERTIES

• Acid pKa: 7.813503
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.687497
• LogD (pH = 7.4): 2.5601263
• Log P: 2.689443
• Molar Refractivity: 61.5727 cm^3
• Polarizability: 23.256945 Å^3
• Polar Surface Area: 36.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 277 - 279°C
• Hydrophobicity(logP): 1.269

Product Information

• Purity: 95%