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

• ChemBase ID: 239694
• Molecular Formular: C14H13N3O2S
• Molecular Mass: 287.33692
• Monoisotopic Mass: 287.07284767
• SMILES: n1(c(nnc1S)c1occc1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1c(S)nnc1c1ccco1
• InChI: InChI=1S/C14H13N3O2S/c1-2-18-11-7-5-10(6-8-11)17-13(15-16-14(17)20)12-4-3-9-19-12/h3-9H,2H2,1H3,(H,16,20)
• InChIKey: LDDIAGDYZRPALL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364223
• PubChem SID: 164295604
• PubChem CID: 660292

CALCULATED PROPERTIES

• Acid pKa: 7.6289477
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.167971
• LogD (pH = 7.4): 1.9767662
• Log P: 2.1711
• Molar Refractivity: 100.41 cm^3
• Polarizability: 31.105577 Å^3
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.971

Product Information

• Purity: 95%