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

• ChemBase ID: 239157
• Molecular Formular: C14H12N4OS
• Molecular Mass: 284.33628
• Monoisotopic Mass: 284.07318202
• SMILES: n1(c(nnc1S)c1ccncc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(S)nnc1c1ccncc1
• InChI: InChI=1S/C14H12N4OS/c1-19-12-4-2-11(3-5-12)18-13(16-17-14(18)20)10-6-8-15-9-7-10/h2-9H,1H3,(H,17,20)
• InChIKey: MBKUEKQPGNCQRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01411685
• PubChem SID: 164295067
• PubChem CID: 723525

CALCULATED PROPERTIES

• Acid pKa: 7.7056
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.558247
• LogD (pH = 7.4): 1.3996071
• Log P: 1.5683
• Molar Refractivity: 101.1136 cm^3
• Polarizability: 31.493662 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C
• Hydrophobicity(logP): 2.308

Product Information

• Purity: 95%