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

• ChemBase ID: 122956
• Molecular Formular: C12H9N3S
• Molecular Mass: 227.28496
• Monoisotopic Mass: 227.0517183
• SMILES: [nH]1c(nnc1S)c1cc2c(cc1)cccc2
• Canonical SMILES: Sc1nnc([nH]1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C12H9N3S/c16-12-13-11(14-15-12)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H2,13,14,15,16)
• InChIKey: ANQJCAZCYVDYCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217309
• PubChem CID: 11858269

CALCULATED PROPERTIES

• Acid pKa: 8.034988
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6847465
• LogD (pH = 7.4): 2.5878358
• Log P: 2.6860282
• Molar Refractivity: 78.2639 cm^3
• Polarizability: 27.17211 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true