[2-oxo-2-(propan-2-ylamino)ethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate

C17H22N4O3 — CID 8980921

IUPAC[2-oxo-2-(propan-2-ylamino)ethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
SMILESCc1ccc(-n2nc(C)c(C(=O)OCC(=O)NC(C)C)n2)c(C)c1
InChIInChI=1S/C17H22N4O3/c1-10(2)18-15(22)9-24-17(23)16-13(5)19-21(20-16)14-7-6-11(3)8-12(14)4/h6-8,10H,9H2,1-5H3,(H,18,22)
InChIKeyAUUKCGCYLXAOTE-UHFFFAOYSA-N
MW330.39 g/mol
LogP1.87
Rot. Bonds5

About [2-oxo-2-(propan-2-ylamino)ethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate

[2-oxo-2-(propan-2-ylamino)ethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate (PubChem CID 8980921) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylamino)ethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylamino)ethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
PubChem CID8980921
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name[2-oxo-2-(propan-2-ylamino)ethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
SMILESCc1ccc(-n2nc(C)c(C(=O)OCC(=O)NC(C)C)n2)c(C)c1
InChIInChI=1S/C17H22N4O3/c1-10(2)18-15(22)9-24-17(23)16-13(5)19-21(20-16)14-7-6-11(3)8-12(14)4/h6-8,10H,9H2,1-5H3,(H,18,22)
InChIKeyAUUKCGCYLXAOTE-UHFFFAOYSA-N
XLogP1.87
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 8902075
(2-anilino-2-oxoethyl) 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 8981429
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 8981381
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 8980991
[(1R)-1-cyanoethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 8981188
[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-5-methyltriazole-4-carboxylate
CID 9490626
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 8981110
ethyl 5-methyl-2-(2-methylphenyl)triazole-4-carboxylate
CID 50873970
2-(2,4-dimethylphenyl)-N'-(2-hydroxybenzoyl)-5-methyltriazole-4-carbohydrazide
CID 27698207
[2-oxo-2-(propan-2-ylamino)ethyl] 2-(2,5-dimethylbenzoyl)benzoate
CID 7444568
2-(2,4-dimethylphenyl)-5-methyl-N-[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propyl]triazole-4-carboxamide
CID 52610608
2-(2,4-dimethylphenyl)-5-methyl-N-(2-propan-2-ylpyrazol-3-yl)triazole-4-carboxamide
CID 30183644

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate (CID 8980921) is [2-oxo-2-(propan-2-ylamino)ethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylamino)ethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-(propan-2-ylamino)ethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate is Cc1ccc(-n2nc(C)c(C(=O)OCC(=O)NC(C)C)n2)c(C)c1.
What is the InChIKey of [2-oxo-2-(propan-2-ylamino)ethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate?
The InChIKey is AUUKCGCYLXAOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-10(2)18-15(22)9-24-17(23)16-13(5)19-21(20-16)14-7-6-11(3)8-12(14)4/h6-8,10H,9H2,1-5H3,(H,18,22).
What are the key properties of [2-oxo-2-(propan-2-ylamino)ethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate?
[2-oxo-2-(propan-2-ylamino)ethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate has a molecular weight of 330.39 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylamino)ethyl] 2-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 8980921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).