3-[6-(2-ethyl-1,2,4-triazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C17H17N5O3 — CID 167762203

IUPAC3-[6-(2-ethyl-1,2,4-triazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCn1ncnc1-c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C17H17N5O3/c1-2-22-15(18-9-19-22)10-3-4-12-11(7-10)8-21(17(12)25)13-5-6-14(23)20-16(13)24/h3-4,7,9,13H,2,5-6,8H2,1H3,(H,20,23,24)
InChIKeyWXRQRSSULKNPNF-UHFFFAOYSA-N
MW339.36 g/mol
LogP0.73
Rot. Bonds3

About 3-[6-(2-ethyl-1,2,4-triazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-(2-ethyl-1,2,4-triazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167762203) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is 3-[6-(2-ethyl-1,2,4-triazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-(2-ethyl-1,2,4-triazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167762203
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Name3-[6-(2-ethyl-1,2,4-triazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCn1ncnc1-c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C17H17N5O3/c1-2-22-15(18-9-19-22)10-3-4-12-11(7-10)8-21(17(12)25)13-5-6-14(23)20-16(13)24/h3-4,7,9,13H,2,5-6,8H2,1H3,(H,20,23,24)
InChIKeyWXRQRSSULKNPNF-UHFFFAOYSA-N
XLogP0.73
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[6-(2-ethyl-1,2,4-triazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[6-(5-methyl-1H-pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162723744
3-[6-(2-methylphenyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167767771
3-[6-(1-cyclohexylimidazol-2-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075927
3-[6-(6-ethoxypyrazin-2-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167854838
3-[6-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075676
3-[6-(5-cyclopentyl-1-methylpyrazol-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075153
3-[6-(5-cyclopropyl-1-methylpyrazol-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075201
3-[3-oxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166425756
3-[6-[1-(methoxymethyl)-1,2,4-triazol-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167941117
3-[6-(6-amino-3-methyl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170077033
3-[6-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167935400
3-[6-[methyl(methylidene)-λ4-sulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177161115

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-ethyl-1,2,4-triazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-(2-ethyl-1,2,4-triazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167762203) is 3-[6-(2-ethyl-1,2,4-triazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-(2-ethyl-1,2,4-triazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-(2-ethyl-1,2,4-triazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCn1ncnc1-c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[6-(2-ethyl-1,2,4-triazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is WXRQRSSULKNPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-2-22-15(18-9-19-22)10-3-4-12-11(7-10)8-21(17(12)25)13-5-6-14(23)20-16(13)24/h3-4,7,9,13H,2,5-6,8H2,1H3,(H,20,23,24).
What are the key properties of 3-[6-(2-ethyl-1,2,4-triazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-(2-ethyl-1,2,4-triazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 339.36 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-ethyl-1,2,4-triazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167762203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).