[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate

C21H16N4O3 — CID 9118822

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
SMILESO=C(OCC(=O)c1ccc[nH]1)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C21H16N4O3/c26-18(17-12-7-13-22-17)14-28-21(27)19-23-20(15-8-3-1-4-9-15)25(24-19)16-10-5-2-6-11-16/h1-13,22H,14H2
InChIKeyXKYYXPOWLDHDCL-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.30
Rot. Bonds6

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate (PubChem CID 9118822) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
PubChem CID9118822
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
SMILESO=C(OCC(=O)c1ccc[nH]1)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C21H16N4O3/c26-18(17-12-7-13-22-17)14-28-21(27)19-23-20(15-8-3-1-4-9-15)25(24-19)16-10-5-2-6-11-16/h1-13,22H,14H2
InChIKeyXKYYXPOWLDHDCL-UHFFFAOYSA-N
XLogP3.30
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(methylcarbamoylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2606617
(2-morpholin-4-yl-2-oxoethyl) 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2103687
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 34655162
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2606608
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2606581
phenacyl 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 16543576
1,5-diphenyl-1,2,4-triazole-3-carbohydrazide
CID 2451355
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 18078007
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 46607183
[2-oxo-2-(propylcarbamoylamino)ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2606622
[2-(2,3-dichloroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 4801442
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 31127005

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate (CID 9118822) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate is O=C(OCC(=O)c1ccc[nH]1)c1nc(-c2ccccc2)n(-c2ccccc2)n1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The InChIKey is XKYYXPOWLDHDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3/c26-18(17-12-7-13-22-17)14-28-21(27)19-23-20(15-8-3-1-4-9-15)25(24-19)16-10-5-2-6-11-16/h1-13,22H,14H2.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate has a molecular weight of 372.38 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 9118822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).