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

C21H13ClF2N4O3S — CID 55518331

IUPAC[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
SMILESO=C(COC(=O)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1)Nc1cc(Cl)ccc1F
InChIInChI=1S/C21H13ClF2N4O3S/c22-12-3-8-15(24)16(10-12)25-18(29)11-31-21(30)19-26-20(17-2-1-9-32-17)28(27-19)14-6-4-13(23)5-7-14/h1-10H,11H2,(H,25,29)
InChIKeyJDEJKAFPGFOLNO-UHFFFAOYSA-N
MW474.88 g/mol
LogP4.72
Rot. Bonds6

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

[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate (PubChem CID 55518331) has the molecular formula C21H13ClF2N4O3S and a molecular weight of 474.88 g/mol. Its IUPAC name is [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
PubChem CID55518331
Molecular FormulaC21H13ClF2N4O3S
Molecular Weight474.88 g/mol
Exact Mass474.04
IUPAC Name[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
SMILESO=C(COC(=O)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1)Nc1cc(Cl)ccc1F
InChIInChI=1S/C21H13ClF2N4O3S/c22-12-3-8-15(24)16(10-12)25-18(29)11-31-21(30)19-26-20(17-2-1-9-32-17)28(27-19)14-6-4-13(23)5-7-14/h1-10H,11H2,(H,25,29)
InChIKeyJDEJKAFPGFOLNO-UHFFFAOYSA-N
XLogP4.72
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.88
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(2,4-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509719
[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-(2,5-difluorophenyl)-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 30926862
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509860
N-(2-fluorophenyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 41466857
2-pyrazol-1-ylethyl 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 47067911
[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2478486
N-[2-(ethylamino)-2-oxoethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18145886
[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
N-[2-(2-fluorophenoxy)ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18289313

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
The IUPAC name of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate (CID 55518331) is [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate is O=C(COC(=O)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1)Nc1cc(Cl)ccc1F.
What is the InChIKey of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
The InChIKey is JDEJKAFPGFOLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF2N4O3S/c22-12-3-8-15(24)16(10-12)25-18(29)11-31-21(30)19-26-20(17-2-1-9-32-17)28(27-19)14-6-4-13(23)5-7-14/h1-10H,11H2,(H,25,29).
What are the key properties of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate has a molecular weight of 474.88 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 55518331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).