5-ethyl-4-phenyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 307200
• Molecular Formular: C10H11N3S
• Molecular Mass: 205.27944
• Monoisotopic Mass: 205.06736837
• SMILES: n1(c(nnc1CC)S)c1ccccc1
• Canonical SMILES: CCc1nnc(n1c1ccccc1)S
• InChI: InChI=1S/C10H11N3S/c1-2-9-11-12-10(14)13(9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,14)
• InChIKey: CEQSRCVNBFGKSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-4-phenyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-ethyl-4-phenyl-1,2,4-triazole-3-thiol
• Synonyms: 5-ethyl-4-phenyl-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 29448-76-8
• MDL Number: MFCD04057241

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3755322
• LogD (pH = 7.4): 2.2876387
• Log P: 2.3770163
• Molar Refractivity: 70.7733 cm^3
• Polarizability: 23.211674 Å^3
• Polar Surface Area: 30.71 Å^2