5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 123133
• Molecular Formular: C10H11N3S
• Molecular Mass: 205.27944
• Monoisotopic Mass: 205.06736837
• SMILES: [nH]1c(nnc1CCc1ccccc1)S
• Canonical SMILES: Sc1nnc([nH]1)CCc1ccccc1
• InChI: InChI=1S/C10H11N3S/c14-10-11-9(12-13-10)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,12,13,14)
• InChIKey: HTBNOLRAIDFBKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol
• Synonyms: 5-phenethyl-4H-1,2,4-triazole-3-thiol

Database IDs

• PubChem SID: 162217486
• PubChem CID: 11858274

CALCULATED PROPERTIES

• Acid pKa: 7.987238
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.071828
• LogD (pH = 7.4): 1.9766301
• Log P: 2.0737545
• Molar Refractivity: 60.4757 cm^3
• Polarizability: 22.450125 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true