[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate

C28H27N5O4 — CID 31127005

IUPAC[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
SMILESCc1cc(C)c(NC(=O)CNC(=O)COC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)c(C)c1
InChIInChI=1S/C28H27N5O4/c1-18-14-19(2)25(20(3)15-18)30-23(34)16-29-24(35)17-37-28(36)26-31-27(21-10-6-4-7-11-21)33(32-26)22-12-8-5-9-13-22/h4-15H,16-17H2,1-3H3,(H,29,35)(H,30,34)
InChIKeyKBNGJRSBOBXYHM-UHFFFAOYSA-N
MW497.56 g/mol
LogP3.77
Rot. Bonds8

About [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate

[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate (PubChem CID 31127005) has the molecular formula C28H27N5O4 and a molecular weight of 497.56 g/mol. Its IUPAC name is [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
PubChem CID31127005
Molecular FormulaC28H27N5O4
Molecular Weight497.56 g/mol
Exact Mass497.21
IUPAC Name[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
SMILESCc1cc(C)c(NC(=O)CNC(=O)COC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)c(C)c1
InChIInChI=1S/C28H27N5O4/c1-18-14-19(2)25(20(3)15-18)30-23(34)16-29-24(35)17-37-28(36)26-31-27(21-10-6-4-7-11-21)33(32-26)22-12-8-5-9-13-22/h4-15H,16-17H2,1-3H3,(H,29,35)(H,30,34)
InChIKeyKBNGJRSBOBXYHM-UHFFFAOYSA-N
XLogP3.77
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate with MolForge

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Related Compounds

[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-phenylbenzoate
CID 42980133
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 2491309
[2-(methylcarbamoylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2606617
[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-fluorophenyl)methylamino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 34655162
[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 46794980
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2606581
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 18078007
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] pyridine-2-carboxylate
CID 7477161
[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 42981397
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2394694

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate (CID 31127005) is [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate is Cc1cc(C)c(NC(=O)CNC(=O)COC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)c(C)c1.
What is the InChIKey of [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The InChIKey is KBNGJRSBOBXYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O4/c1-18-14-19(2)25(20(3)15-18)30-23(34)16-29-24(35)17-37-28(36)26-31-27(21-10-6-4-7-11-21)33(32-26)22-12-8-5-9-13-22/h4-15H,16-17H2,1-3H3,(H,29,35)(H,30,34).
What are the key properties of [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate has a molecular weight of 497.56 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 31127005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).