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

C21H22N4O4 — CID 18078007

IUPAC[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
SMILESCOCC(C)NC(=O)COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C21H22N4O4/c1-15(13-28-2)22-18(26)14-29-21(27)19-23-20(16-9-5-3-6-10-16)25(24-19)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3,(H,22,26)
InChIKeyDZSXWAMHBHMBLA-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.24
Rot. Bonds8

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

[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate (PubChem CID 18078007) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
PubChem CID18078007
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
SMILESCOCC(C)NC(=O)COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C21H22N4O4/c1-15(13-28-2)22-18(26)14-29-21(27)19-23-20(16-9-5-3-6-10-16)25(24-19)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3,(H,22,26)
InChIKeyDZSXWAMHBHMBLA-UHFFFAOYSA-N
XLogP2.24
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2606581
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 46607183
[2-(methylcarbamoylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2606617
[2-oxo-2-(propylcarbamoylamino)ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2606622
[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-(1-methoxypropan-2-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 55317836
[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-[(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-(2,3-dichloroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 4801442
N-[4-[(2-methoxyacetyl)amino]phenyl]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 55573470
[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 42981397

Frequently Asked Questions

What is the IUPAC name of [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate (CID 18078007) is [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate is COCC(C)NC(=O)COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1.
What is the InChIKey of [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The InChIKey is DZSXWAMHBHMBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-15(13-28-2)22-18(26)14-29-21(27)19-23-20(16-9-5-3-6-10-16)25(24-19)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3,(H,22,26).
What are the key properties of [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 18078007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).