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

• ChemBase ID: 253059
• Molecular Formular: C11H11N3S
• Molecular Mass: 217.29014
• Monoisotopic Mass: 217.06736837
• SMILES: [nH]1c(nnc1/C=C/c1c(C)cccc1)S
• Canonical SMILES: Sc1nnc([nH]1)/C=C/c1ccccc1C
• InChI: InChI=1S/C11H11N3S/c1-8-4-2-3-5-9(8)6-7-10-12-11(15)14-13-10/h2-7H,1H3,(H2,12,13,14,15)/b7-6+
• InChIKey: XTADNOLSCBYCTP-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691325
• PubChem SID: 164308969
• PubChem CID: 16227593

CALCULATED PROPERTIES

• Acid pKa: 7.880365
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7485633
• LogD (pH = 7.4): 2.6212306
• Log P: 2.7503994
• Molar Refractivity: 66.6102 cm^3
• Polarizability: 24.282166 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.53

Product Information

• Purity: 95%