[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate

C24H19FN4O4S — CID 46509718

IUPAC[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
SMILESCC(=O)c1ccc(NC(=O)C(C)OC(=O)c2nc(-c3cccs3)n(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C24H19FN4O4S/c1-14(30)16-5-9-18(10-6-16)26-23(31)15(2)33-24(32)21-27-22(20-4-3-13-34-20)29(28-21)19-11-7-17(25)8-12-19/h3-13,15H,1-2H3,(H,26,31)
InChIKeyLVMMGLYXSVZYPA-UHFFFAOYSA-N
MW478.51 g/mol
LogP4.52
Rot. Bonds7

About [1-(4-acetylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate

[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate (PubChem CID 46509718) has the molecular formula C24H19FN4O4S and a molecular weight of 478.51 g/mol. Its IUPAC name is [1-(4-acetylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
PubChem CID46509718
Molecular FormulaC24H19FN4O4S
Molecular Weight478.51 g/mol
Exact Mass478.11
IUPAC Name[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
SMILESCC(=O)c1ccc(NC(=O)C(C)OC(=O)c2nc(-c3cccs3)n(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C24H19FN4O4S/c1-14(30)16-5-9-18(10-6-16)26-23(31)15(2)33-24(32)21-27-22(20-4-3-13-34-20)29(28-21)19-11-7-17(25)8-12-19/h3-13,15H,1-2H3,(H,26,31)
InChIKeyLVMMGLYXSVZYPA-UHFFFAOYSA-N
XLogP4.52
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46519480
[1-(2-methylanilino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 55518065
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 55518649
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509860
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 17468747
N-[1-(3-acetamidophenyl)ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 46467801
[1-(cyclopentylamino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509385
N-(4-ethylsulfonylphenyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 30901784
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509384
N-(4-acetamidocyclohexyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 154805770
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 42964529
N-(2-fluorophenyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 41466857

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
The IUPAC name of [1-(4-acetylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate (CID 46509718) is [1-(4-acetylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for [1-(4-acetylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for [1-(4-acetylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate is CC(=O)c1ccc(NC(=O)C(C)OC(=O)c2nc(-c3cccs3)n(-c3ccc(F)cc3)n2)cc1.
What is the InChIKey of [1-(4-acetylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
The InChIKey is LVMMGLYXSVZYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O4S/c1-14(30)16-5-9-18(10-6-16)26-23(31)15(2)33-24(32)21-27-22(20-4-3-13-34-20)29(28-21)19-11-7-17(25)8-12-19/h3-13,15H,1-2H3,(H,26,31).
What are the key properties of [1-(4-acetylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
[1-(4-acetylanilino)-1-oxopropan-2-yl] 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, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 46509718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).