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

• ChemBase ID: 231144
• Molecular Formular: C15H12FN3OS
• Molecular Mass: 301.3386832
• Monoisotopic Mass: 301.06851124
• SMILES: n1(c(nnc1S)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nnc(n1c1ccccc1F)S
• InChI: InChI=1S/C15H12FN3OS/c1-20-11-8-6-10(7-9-11)14-17-18-15(21)19(14)13-5-3-2-4-12(13)16/h2-9H,1H3,(H,18,21)
• InChIKey: GFQTXPSFLPDADV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-fluorophenyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(2-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(2-Fluoro-phenyl)-5-(4-methoxy-phenyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03956567
• PubChem SID: 164287054
• PubChem CID: 2389323

CALCULATED PROPERTIES

• Acid pKa: 7.5988464
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0163128
• LogD (pH = 7.4): 2.8144562
• Log P: 3.0197
• Molar Refractivity: 103.4869 cm^3
• Polarizability: 32.03986 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 3.928

Product Information

• Purity: 95%