5-[(E)-2-(thiophen-2-yl)ethenyl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 253190
• Molecular Formular: C8H7N3S2
• Molecular Mass: 209.29128
• Monoisotopic Mass: 209.00813924
• SMILES: [nH]1c(nnc1/C=C/c1sccc1)S
• Canonical SMILES: Sc1nnc([nH]1)/C=C/c1cccs1
• InChI: InChI=1S/C8H7N3S2/c12-8-9-7(10-11-8)4-3-6-2-1-5-13-6/h1-5H,(H2,9,10,11,12)/b4-3+
• InChIKey: ZSJRVSLDYPQLLA-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(E)-2-(thiophen-2-yl)ethenyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-[(E)-2-(thiophen-2-yl)ethenyl]-4H-1,2,4-triazole-3-thiol
• Synonyms: 5-[2-thien-2-ylvinyl]-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD08729248
• PubChem SID: 164309100
• PubChem CID: 16227685

CALCULATED PROPERTIES

• Acid pKa: 7.5935693
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.146407
• LogD (pH = 7.4): 1.9261148
• Log P: 2.1498594
• Molar Refractivity: 58.4589 cm^3
• Polarizability: 21.179193 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.68

Product Information

• Purity: 95%