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

• ChemBase ID: 230310
• Molecular Formular: C18H17FN4O3S2
• Molecular Mass: 420.4809832
• Monoisotopic Mass: 420.07261064
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(c2n(c(nn2)S)c2ccc(cc2)F)ccc1
• Canonical SMILES: Fc1ccc(cc1)n1c(S)nnc1c1cccc(c1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C18H17FN4O3S2/c19-14-4-6-15(7-5-14)23-17(20-21-18(23)27)13-2-1-3-16(12-13)28(24,25)22-8-10-26-11-9-22/h1-7,12H,8-11H2,(H,21,27)
• InChIKey: ZVGWXDYLLFRYTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03480237
• PubChem SID: 164286220
• PubChem CID: 2357215

CALCULATED PROPERTIES

• Acid pKa: 7.2901316
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0491812
• LogD (pH = 7.4): 1.7119956
• Log P: 2.056
• Molar Refractivity: 128.0495 cm^3
• Polarizability: 42.167397 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.018

Product Information

• Purity: 95%