ethyl 3-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]propanoate

C12H16N4O4 — CID 166431054

IUPACethyl 3-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]propanoate
SMILESCCOC(=O)CCc1cn(C2CCC(=O)NC2=O)nn1
InChIInChI=1S/C12H16N4O4/c1-2-20-11(18)6-3-8-7-16(15-14-8)9-4-5-10(17)13-12(9)19/h7,9H,2-6H2,1H3,(H,13,17,19)
InChIKeyHHZRGSLFFYHITQ-UHFFFAOYSA-N
MW280.28 g/mol
LogP-0.25
Rot. Bonds5

About ethyl 3-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]propanoate

ethyl 3-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]propanoate (PubChem CID 166431054) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is ethyl 3-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]propanoate
PubChem CID166431054
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Nameethyl 3-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]propanoate
SMILESCCOC(=O)CCc1cn(C2CCC(=O)NC2=O)nn1
InChIInChI=1S/C12H16N4O4/c1-2-20-11(18)6-3-8-7-16(15-14-8)9-4-5-10(17)13-12(9)19/h7,9H,2-6H2,1H3,(H,13,17,19)
InChIKeyHHZRGSLFFYHITQ-UHFFFAOYSA-N
XLogP-0.25
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-methylthiophene;3-[4-(5-methylthiophen-3-yl)triazol-1-yl]piperidine-2,6-dione
CID 175493443
3-[4-[(3-oxo-1H-isoindol-2-yl)methyl]triazol-1-yl]piperidine-2,6-dione
CID 132542943
ethyl 5-(1-ethyltriazol-4-yl)pentanoate
CID 137386738
3-(4-thiophen-2-yltriazol-1-yl)piperidine-2,6-dione
CID 150360407
2-(2,6-dioxopiperidin-3-yl)-5-[2-oxo-2-[4-[4-(2-piperidin-1-ylethyl)triazol-1-yl]piperidin-1-yl]ethoxy]isoindole-1,3-dione
CID 175715710
3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]piperidine-2,6-dione
CID 132542942
N-[[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]methyl]-4-formylbenzamide
CID 177059959
ethyl 3-(4-pentyltriazol-1-yl)propanoate
CID 139241705
tert-butyl 3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]azetidine-1-carboxylate
CID 156507853
ethyl (2S)-5-oxopyrrolidine-2-carboxylate;methyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 159600459
3-(4-bromopyrazol-1-yl)piperidine-2,6-dione
CID 135273234
ethyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]benzoate
CID 177251306

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]propanoate?
The IUPAC name of ethyl 3-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]propanoate (CID 166431054) is ethyl 3-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]propanoate?
The canonical SMILES for ethyl 3-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]propanoate is CCOC(=O)CCc1cn(C2CCC(=O)NC2=O)nn1.
What is the InChIKey of ethyl 3-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]propanoate?
The InChIKey is HHZRGSLFFYHITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-2-20-11(18)6-3-8-7-16(15-14-8)9-4-5-10(17)13-12(9)19/h7,9H,2-6H2,1H3,(H,13,17,19).
What are the key properties of ethyl 3-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]propanoate?
ethyl 3-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]propanoate has a molecular weight of 280.28 g/mol, XLogP of -0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]propanoate is sourced from PubChem (CID 166431054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).