3-(3-bromo-4-methyl-5-oxo-1,2,4-triazol-1-yl)piperidine-2,6-dione

C8H9BrN4O3 — CID 142409714

IUPAC3-(3-bromo-4-methyl-5-oxo-1,2,4-triazol-1-yl)piperidine-2,6-dione
SMILESCn1c(Br)nn(C2CCC(=O)NC2=O)c1=O
InChIInChI=1S/C8H9BrN4O3/c1-12-7(9)11-13(8(12)16)4-2-3-5(14)10-6(4)15/h4H,2-3H2,1H3,(H,10,14,15)
InChIKeyIDYRAASPMBQJRR-UHFFFAOYSA-N
MW289.09 g/mol
LogP-0.68
Rot. Bonds1

About 3-(3-bromo-4-methyl-5-oxo-1,2,4-triazol-1-yl)piperidine-2,6-dione

3-(3-bromo-4-methyl-5-oxo-1,2,4-triazol-1-yl)piperidine-2,6-dione (PubChem CID 142409714) has the molecular formula C8H9BrN4O3 and a molecular weight of 289.09 g/mol. Its IUPAC name is 3-(3-bromo-4-methyl-5-oxo-1,2,4-triazol-1-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(3-bromo-4-methyl-5-oxo-1,2,4-triazol-1-yl)piperidine-2,6-dione
PubChem CID142409714
Molecular FormulaC8H9BrN4O3
Molecular Weight289.09 g/mol
Exact Mass287.99
IUPAC Name3-(3-bromo-4-methyl-5-oxo-1,2,4-triazol-1-yl)piperidine-2,6-dione
SMILESCn1c(Br)nn(C2CCC(=O)NC2=O)c1=O
InChIInChI=1S/C8H9BrN4O3/c1-12-7(9)11-13(8(12)16)4-2-3-5(14)10-6(4)15/h4H,2-3H2,1H3,(H,10,14,15)
InChIKeyIDYRAASPMBQJRR-UHFFFAOYSA-N
XLogP-0.68
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.09
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-methyl-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]piperidine-2,6-dione
CID 135273255
3-[4-methyl-3-(3-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]piperidine-2,6-dione
CID 135273161
3-(7-bromo-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)piperidine-2,6-dione
CID 142596935
3-(4-bromo-3-methylindazol-1-yl)piperidine-2,6-dione
CID 164596403
(3S)-3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 166733310
(1S,5R)-3-[(3R)-2,6-dioxopiperidin-3-yl]-3-azabicyclo[3.2.0]heptane-2,4-dione
CID 139075948
(3R)-3-(2,5-dioxopyrrolidin-1-yl)piperidine-2,6-dione
CID 121493318
3-(4-bromopyrazol-1-yl)piperidine-2,6-dione
CID 135273234
(3R)-3-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]piperidine-2,6-dione
CID 124564806
3-(6-bromo-2H-pyrimidin-1-yl)piperidine-2,6-dione
CID 175460530
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;ethane
CID 91469620
3-[3,4-dimethyl-2-oxo-5-[(Z)-prop-1-enyl]imidazol-1-yl]piperidine-2,6-dione
CID 156799097

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methyl-5-oxo-1,2,4-triazol-1-yl)piperidine-2,6-dione?
The IUPAC name of 3-(3-bromo-4-methyl-5-oxo-1,2,4-triazol-1-yl)piperidine-2,6-dione (CID 142409714) is 3-(3-bromo-4-methyl-5-oxo-1,2,4-triazol-1-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-(3-bromo-4-methyl-5-oxo-1,2,4-triazol-1-yl)piperidine-2,6-dione?
The canonical SMILES for 3-(3-bromo-4-methyl-5-oxo-1,2,4-triazol-1-yl)piperidine-2,6-dione is Cn1c(Br)nn(C2CCC(=O)NC2=O)c1=O.
What is the InChIKey of 3-(3-bromo-4-methyl-5-oxo-1,2,4-triazol-1-yl)piperidine-2,6-dione?
The InChIKey is IDYRAASPMBQJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN4O3/c1-12-7(9)11-13(8(12)16)4-2-3-5(14)10-6(4)15/h4H,2-3H2,1H3,(H,10,14,15).
What are the key properties of 3-(3-bromo-4-methyl-5-oxo-1,2,4-triazol-1-yl)piperidine-2,6-dione?
3-(3-bromo-4-methyl-5-oxo-1,2,4-triazol-1-yl)piperidine-2,6-dione has a molecular weight of 289.09 g/mol, XLogP of -0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methyl-5-oxo-1,2,4-triazol-1-yl)piperidine-2,6-dione is sourced from PubChem (CID 142409714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).