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

C23H19FN4O5S — CID 46509719

IUPAC[2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)c2nc(-c3cccs3)n(-c3ccc(F)cc3)n2)c(OC)c1
InChIInChI=1S/C23H19FN4O5S/c1-31-16-9-10-17(18(12-16)32-2)25-20(29)13-33-23(30)21-26-22(19-4-3-11-34-19)28(27-21)15-7-5-14(24)6-8-15/h3-12H,13H2,1-2H3,(H,25,29)
InChIKeyIGFYBLAOGINYDU-UHFFFAOYSA-N
MW482.49 g/mol
LogP3.95
Rot. Bonds8

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

[2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate (PubChem CID 46509719) has the molecular formula C23H19FN4O5S and a molecular weight of 482.49 g/mol. Its IUPAC name is [2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
PubChem CID46509719
Molecular FormulaC23H19FN4O5S
Molecular Weight482.49 g/mol
Exact Mass482.11
IUPAC Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)c2nc(-c3cccs3)n(-c3ccc(F)cc3)n2)c(OC)c1
InChIInChI=1S/C23H19FN4O5S/c1-31-16-9-10-17(18(12-16)32-2)25-20(29)13-33-23(30)21-26-22(19-4-3-11-34-19)28(27-21)15-7-5-14(24)6-8-15/h3-12H,13H2,1-2H3,(H,25,29)
InChIKeyIGFYBLAOGINYDU-UHFFFAOYSA-N
XLogP3.95
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[2-(2,5-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509882
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 55518331
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509703
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509748
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509860
N-(2,5-dimethoxyphenyl)-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 42090253
ethyl 4-[2-(2,4-dimethoxyanilino)-2-oxoethoxy]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
CID 18579794
[2-(2,5-difluorophenyl)-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 30926862
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 55517663
1-(4-fluorophenyl)-N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55897083
1-(4-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 17489181
N-(2,4-dimethoxyphenyl)-2-[[4-(4-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2047946

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
The IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate (CID 46509719) is [2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate is COc1ccc(NC(=O)COC(=O)c2nc(-c3cccs3)n(-c3ccc(F)cc3)n2)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
The InChIKey is IGFYBLAOGINYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O5S/c1-31-16-9-10-17(18(12-16)32-2)25-20(29)13-33-23(30)21-26-22(19-4-3-11-34-19)28(27-21)15-7-5-14(24)6-8-15/h3-12H,13H2,1-2H3,(H,25,29).
What are the key properties of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate has a molecular weight of 482.49 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 46509719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).