1-(5-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanone

C8H6BrN3O — CID 83898758

IUPAC1-(5-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanone
SMILESCC(=O)c1nnc2cccc(Br)n12
InChIInChI=1S/C8H6BrN3O/c1-5(13)8-11-10-7-4-2-3-6(9)12(7)8/h2-4H,1H3
InChIKeyKMFCRXGTTQULQZ-UHFFFAOYSA-N
MW240.06 g/mol
LogP1.69
Rot. Bonds1

About 1-(5-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanone

1-(5-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanone (PubChem CID 83898758) has the molecular formula C8H6BrN3O and a molecular weight of 240.06 g/mol. Its IUPAC name is 1-(5-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanone.

Molecular Properties

Compound Name1-(5-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanone
PubChem CID83898758
Molecular FormulaC8H6BrN3O
Molecular Weight240.06 g/mol
Exact Mass238.97
IUPAC Name1-(5-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanone
SMILESCC(=O)c1nnc2cccc(Br)n12
InChIInChI=1S/C8H6BrN3O/c1-5(13)8-11-10-7-4-2-3-6(9)12(7)8/h2-4H,1H3
InChIKeyKMFCRXGTTQULQZ-UHFFFAOYSA-N
XLogP1.69
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.06
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanone?
The IUPAC name of 1-(5-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanone (CID 83898758) is 1-(5-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanone.
What is the SMILES notation for 1-(5-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanone?
The canonical SMILES for 1-(5-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanone is CC(=O)c1nnc2cccc(Br)n12.
What is the InChIKey of 1-(5-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanone?
The InChIKey is KMFCRXGTTQULQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3O/c1-5(13)8-11-10-7-4-2-3-6(9)12(7)8/h2-4H,1H3.
What are the key properties of 1-(5-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanone?
1-(5-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanone has a molecular weight of 240.06 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanone is sourced from PubChem (CID 83898758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).