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

• ChemBase ID: 239680
• Molecular Formular: C15H14N4OS
• Molecular Mass: 298.36286
• Monoisotopic Mass: 298.08883209
• SMILES: n1(c(nnc1S)c1ncccc1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1c(S)nnc1c1ccccn1
• InChI: InChI=1S/C15H14N4OS/c1-2-20-12-8-6-11(7-9-12)19-14(17-18-15(19)21)13-5-3-4-10-16-13/h3-10H,2H2,1H3,(H,18,21)
• InChIKey: QPIIMZOKCYGHAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364218
• PubChem SID: 164295590
• PubChem CID: 16637042

CALCULATED PROPERTIES

• Acid pKa: 7.7829313
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3076937
• LogD (pH = 7.4): 2.1644497
• Log P: 2.3099
• Molar Refractivity: 105.4902 cm^3
• Polarizability: 33.3471 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.398

Product Information

• Purity: 95%