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

• ChemBase ID: 253212
• Molecular Formular: C8H7N3OS
• Molecular Mass: 193.22568
• Monoisotopic Mass: 193.03098286
• SMILES: [nH]1c(nnc1/C=C/c1occc1)S
• Canonical SMILES: Sc1nnc([nH]1)/C=C/c1ccco1
• InChI: InChI=1S/C8H7N3OS/c13-8-9-7(10-11-8)4-3-6-2-1-5-12-6/h1-5H,(H2,9,10,11,13)/b4-3+
• InChIKey: PXNVBQRVGJNMSA-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(E)-2-(furan-2-yl)ethenyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-[(E)-2-(furan-2-yl)ethenyl]-4H-1,2,4-triazole-3-thiol
• Synonyms: 5-[2-(2-furyl)vinyl]-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD08729258
• PubChem SID: 164309122
• PubChem CID: 16227696

CALCULATED PROPERTIES

• Acid pKa: 7.212777
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2891077
• LogD (pH = 7.4): 0.8818726
• Log P: 1.2972246
• Molar Refractivity: 53.9599 cm^3
• Polarizability: 19.399323 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.21

Product Information

• Purity: 95%