4-[(4-fluorophenyl)methyl]-5-[3-(morpholine-4-sulfonyl)phenyl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 230704
• Molecular Formular: C19H19FN4O3S2
• Molecular Mass: 434.5075632
• Monoisotopic Mass: 434.08826071
• SMILES: n1(c(nnc1S)c1cc(S(=O)(=O)N2CCOCC2)ccc1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1c(S)nnc1c1cccc(c1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C19H19FN4O3S2/c20-16-6-4-14(5-7-16)13-24-18(21-22-19(24)28)15-2-1-3-17(12-15)29(25,26)23-8-10-27-11-9-23/h1-7,12H,8-11,13H2,(H,22,28)
• InChIKey: VLOXLYIALPJKGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-fluorophenyl)methyl]-5-[3-(morpholine-4-sulfonyl)phenyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-[(4-fluorophenyl)methyl]-5-[3-(morpholine-4-sulfonyl)phenyl]-1,2,4-triazole-3-thiol
• Synonyms: 4-(4-Fluoro-benzyl)-5-[3-(morpholine-4-sulfonyl)-phenyl]-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03658051
• PubChem SID: 164286614
• PubChem CID: 2339353

CALCULATED PROPERTIES

• Acid pKa: 7.3200455
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6159544
• LogD (pH = 7.4): 2.2985783
• Log P: 2.6222851
• Molar Refractivity: 122.5652 cm^3
• Polarizability: 43.26948 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): 2.898

Product Information

• Purity: 95%