[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate

C24H19FN4O4S — CID 46509860

About [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate

[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate (PubChem CID 46509860) has the molecular formula C24H19FN4O4S and a molecular weight of 478.51 g/mol. Its IUPAC name is [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
• PubChem CID: 46509860
• Molecular Formula: C24H19FN4O4S
• Molecular Weight: 478.51 g/mol
• Exact Mass: 478.11
• IUPAC Name: [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
• SMILES: CCC(=O)Nc1ccc(C(=O)COC(=O)c2nc(-c3cccs3)n(-c3ccc(F)cc3)n2)cc1
• InChI: InChI=1S/C24H19FN4O4S/c1-2-21(31)26-17-9-5-15(6-10-17)19(30)14-33-24(32)22-27-23(20-4-3-13-34-20)29(28-22)18-11-7-16(25)8-12-18/h3-13H,2,14H2,1H3,(H,26,31)
• InChIKey: ILLJLMGHALKXIK-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 103.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.51
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?

The IUPAC name of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate (CID 46509860) is [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate.

What is the SMILES notation for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?

The canonical SMILES for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate is CCC(=O)Nc1ccc(C(=O)COC(=O)c2nc(-c3cccs3)n(-c3ccc(F)cc3)n2)cc1.

What is the InChIKey of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?

The InChIKey is ILLJLMGHALKXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O4S/c1-2-21(31)26-17-9-5-15(6-10-17)19(30)14-33-24(32)22-27-23(20-4-3-13-34-20)29(28-22)18-11-7-16(25)8-12-18/h3-13H,2,14H2,1H3,(H,26,31).

What are the key properties of [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?

[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate has a molecular weight of 478.51 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 46509860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).