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

C23H16F2N4O3 — CID 4802029

IUPAC[2-(2,5-difluoroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
SMILESO=C(COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)Nc1cc(F)ccc1F
InChIInChI=1S/C23H16F2N4O3/c24-16-11-12-18(25)19(13-16)26-20(30)14-32-23(31)21-27-22(15-7-3-1-4-8-15)29(28-21)17-9-5-2-6-10-17/h1-13H,14H2,(H,26,30)
InChIKeyFPDQVOUPJSIUFP-UHFFFAOYSA-N
MW434.40 g/mol
LogP4.01
Rot. Bonds6

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

[2-(2,5-difluoroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate (PubChem CID 4802029) has the molecular formula C23H16F2N4O3 and a molecular weight of 434.40 g/mol. Its IUPAC name is [2-(2,5-difluoroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name[2-(2,5-difluoroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
PubChem CID4802029
Molecular FormulaC23H16F2N4O3
Molecular Weight434.40 g/mol
Exact Mass434.12
IUPAC Name[2-(2,5-difluoroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
SMILESO=C(COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)Nc1cc(F)ccc1F
InChIInChI=1S/C23H16F2N4O3/c24-16-11-12-18(25)19(13-16)26-20(30)14-32-23(31)21-27-22(15-7-3-1-4-8-15)29(28-21)17-9-5-2-6-10-17/h1-13H,14H2,(H,26,30)
InChIKeyFPDQVOUPJSIUFP-UHFFFAOYSA-N
XLogP4.01
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate (CID 4802029) is [2-(2,5-difluoroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for [2-(2,5-difluoroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for [2-(2,5-difluoroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate is O=C(COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)Nc1cc(F)ccc1F.
What is the InChIKey of [2-(2,5-difluoroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The InChIKey is FPDQVOUPJSIUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N4O3/c24-16-11-12-18(25)19(13-16)26-20(30)14-32-23(31)21-27-22(15-7-3-1-4-8-15)29(28-21)17-9-5-2-6-10-17/h1-13H,14H2,(H,26,30).
What are the key properties of [2-(2,5-difluoroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
[2-(2,5-difluoroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate has a molecular weight of 434.40 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluoroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 4802029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).