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

• ChemBase ID: 230366
• Molecular Formular: C15H14N4OS
• Molecular Mass: 298.36286
• Monoisotopic Mass: 298.08883209
• SMILES: n1(c(nnc1S)c1cnccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1n1c(S)nnc1c1cccnc1
• InChI: InChI=1S/C15H14N4OS/c1-2-20-13-8-4-3-7-12(13)19-14(17-18-15(19)21)11-6-5-9-16-10-11/h3-10H,2H2,1H3,(H,18,21)
• InChIKey: MMJMMZWRNYXLPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03655882
• PubChem SID: 164286276
• PubChem CID: 2386012

CALCULATED PROPERTIES

• Acid pKa: 7.8081617
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8980781
• LogD (pH = 7.4): 1.772154
• Log P: 1.9108
• Molar Refractivity: 105.8622 cm^3
• Polarizability: 33.347733 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.837

Product Information

• Purity: 95%