[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate

C24H26N4O5 — CID 46607183

IUPAC[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)C(CC(C)C)NC(=O)COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C24H26N4O5/c1-16(2)14-19(23(30)32-3)25-20(29)15-33-24(31)21-26-22(17-10-6-4-7-11-17)28(27-21)18-12-8-5-9-13-18/h4-13,16,19H,14-15H2,1-3H3,(H,25,29)
InChIKeyMILNGAFCZHXRCL-UHFFFAOYSA-N
MW450.50 g/mol
LogP2.80
Rot. Bonds9

About [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate

[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate (PubChem CID 46607183) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
PubChem CID46607183
Molecular FormulaC24H26N4O5
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Name[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)C(CC(C)C)NC(=O)COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C24H26N4O5/c1-16(2)14-19(23(30)32-3)25-20(29)15-33-24(31)21-26-22(17-10-6-4-7-11-17)28(27-21)18-12-8-5-9-13-18/h4-13,16,19H,14-15H2,1-3H3,(H,25,29)
InChIKeyMILNGAFCZHXRCL-UHFFFAOYSA-N
XLogP2.80
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate with MolForge

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Related Compounds

[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 18078007
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CID 2606581
[2-(methylcarbamoylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2606617
[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
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] benzoate
CID 9018914
[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-oxo-2-(propylcarbamoylamino)ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
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[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-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2394694
[2-(2,3-dichloroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
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[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate (CID 46607183) is [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate is COC(=O)C(CC(C)C)NC(=O)COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1.
What is the InChIKey of [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The InChIKey is MILNGAFCZHXRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5/c1-16(2)14-19(23(30)32-3)25-20(29)15-33-24(31)21-26-22(17-10-6-4-7-11-17)28(27-21)18-12-8-5-9-13-18/h4-13,16,19H,14-15H2,1-3H3,(H,25,29).
What are the key properties of [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate has a molecular weight of 450.50 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 46607183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).