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

• ChemBase ID: 239672
• Molecular Formular: C14H12N4OS
• Molecular Mass: 284.33628
• Monoisotopic Mass: 284.07318202
• SMILES: n1(c(nnc1S)c1cnccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(S)nnc1c1cccnc1
• InChI: InChI=1S/C14H12N4OS/c1-19-12-6-4-11(5-7-12)18-13(16-17-14(18)20)10-3-2-8-15-9-10/h2-9H,1H3,(H,17,20)
• InChIKey: UROUSSBBLMAAIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02743282
• PubChem SID: 164295582
• PubChem CID: 864375

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.5550463
• LogD (pH = 7.4): 1.4018363
• Log P: 1.5683
• Molar Refractivity: 101.1136 cm^3
• Polarizability: 31.496132 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 7.7128177
• H Acceptors: 4
• H Donor: 1

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.659

Product Information

• Purity: 95%