2-(2-bromoethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one

C8H8BrN3O — CID 42943777

IUPAC2-(2-bromoethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CCBr)nc2ccccn12
InChIInChI=1S/C8H8BrN3O/c9-4-6-12-8(13)11-5-2-1-3-7(11)10-12/h1-3,5H,4,6H2
InChIKeyGPDBWVRDLHOYHR-UHFFFAOYSA-N
MW242.08 g/mol
LogP0.89
Rot. Bonds2

About 2-(2-bromoethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-(2-bromoethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 42943777) has the molecular formula C8H8BrN3O and a molecular weight of 242.08 g/mol. Its IUPAC name is 2-(2-bromoethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-(2-bromoethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID42943777
Molecular FormulaC8H8BrN3O
Molecular Weight242.08 g/mol
Exact Mass240.99
IUPAC Name2-(2-bromoethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CCBr)nc2ccccn12
InChIInChI=1S/C8H8BrN3O/c9-4-6-12-8(13)11-5-2-1-3-7(11)10-12/h1-3,5H,4,6H2
InChIKeyGPDBWVRDLHOYHR-UHFFFAOYSA-N
XLogP0.89
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.08
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-(2-bromoethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 42943777) is 2-(2-bromoethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-(2-bromoethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-(2-bromoethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=c1n(CCBr)nc2ccccn12.
What is the InChIKey of 2-(2-bromoethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is GPDBWVRDLHOYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN3O/c9-4-6-12-8(13)11-5-2-1-3-7(11)10-12/h1-3,5H,4,6H2.
What are the key properties of 2-(2-bromoethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-(2-bromoethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 242.08 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 42943777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).