[2-(2,3-dichloroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate

C23H16Cl2N4O3 — CID 4801442

IUPAC[2-(2,3-dichloroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
SMILESO=C(COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C23H16Cl2N4O3/c24-17-12-7-13-18(20(17)25)26-19(30)14-32-23(31)21-27-22(15-8-3-1-4-9-15)29(28-21)16-10-5-2-6-11-16/h1-13H,14H2,(H,26,30)
InChIKeyGURWQLLSWLGSJU-UHFFFAOYSA-N
MW467.31 g/mol
LogP5.04
Rot. Bonds6

About [2-(2,3-dichloroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate

[2-(2,3-dichloroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate (PubChem CID 4801442) has the molecular formula C23H16Cl2N4O3 and a molecular weight of 467.31 g/mol. Its IUPAC name is [2-(2,3-dichloroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dichloroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
PubChem CID4801442
Molecular FormulaC23H16Cl2N4O3
Molecular Weight467.31 g/mol
Exact Mass466.06
IUPAC Name[2-(2,3-dichloroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
SMILESO=C(COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C23H16Cl2N4O3/c24-17-12-7-13-18(20(17)25)26-19(30)14-32-23(31)21-27-22(15-8-3-1-4-9-15)29(28-21)16-10-5-2-6-11-16/h1-13H,14H2,(H,26,30)
InChIKeyGURWQLLSWLGSJU-UHFFFAOYSA-N
XLogP5.04
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.31
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2478486
[2-(2,3-dichloroanilino)-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7727433
[2-(methylcarbamoylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2606617
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2394694
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2606581
N-(3-chloro-2-methylphenyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 50745463
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 31127005
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 34655162
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 18078007
[2-oxo-2-(propylcarbamoylamino)ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2606622
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 46607183
[2-(2,3-dichloroanilino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 7581681

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dichloroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of [2-(2,3-dichloroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate (CID 4801442) is [2-(2,3-dichloroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for [2-(2,3-dichloroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for [2-(2,3-dichloroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate is O=C(COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)Nc1cccc(Cl)c1Cl.
What is the InChIKey of [2-(2,3-dichloroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The InChIKey is GURWQLLSWLGSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N4O3/c24-17-12-7-13-18(20(17)25)26-19(30)14-32-23(31)21-27-22(15-8-3-1-4-9-15)29(28-21)16-10-5-2-6-11-16/h1-13H,14H2,(H,26,30).
What are the key properties of [2-(2,3-dichloroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
[2-(2,3-dichloroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate has a molecular weight of 467.31 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dichloroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 4801442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).