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

• ChemBase ID: 239690
• Molecular Formular: C14H13N5OS
• Molecular Mass: 299.35092
• Monoisotopic Mass: 299.08408106
• SMILES: n1(c(nnc1S)c1nccnc1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1c(S)nnc1c1nccnc1
• InChI: InChI=1S/C14H13N5OS/c1-2-20-11-5-3-10(4-6-11)19-13(17-18-14(19)21)12-9-15-7-8-16-12/h3-9H,2H2,1H3,(H,18,21)
• InChIKey: HQYCHBCHCIQOLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364222
• PubChem SID: 164295600
• PubChem CID: 16637045

CALCULATED PROPERTIES

• Acid pKa: 7.5907373
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9945837
• LogD (pH = 7.4): 0.78973883
• Log P: 0.998
• Molar Refractivity: 103.3333 cm^3
• Polarizability: 32.449936 Å^3
• Polar Surface Area: 65.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.419

Product Information

• Purity: 95%