5-bromo-2,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyridin-3-one

C6H6BrN3O — CID 163532881

IUPAC5-bromo-2,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=C1NNC2C=CC=C(Br)N12
InChIInChI=1S/C6H6BrN3O/c7-4-2-1-3-5-8-9-6(11)10(4)5/h1-3,5,8H,(H,9,11)
InChIKeyDUMNNXRRVWMFHO-UHFFFAOYSA-N
MW216.04 g/mol
LogP0.65
Rot. Bonds

About 5-bromo-2,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyridin-3-one

5-bromo-2,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 163532881) has the molecular formula C6H6BrN3O and a molecular weight of 216.04 g/mol. Its IUPAC name is 5-bromo-2,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name5-bromo-2,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID163532881
Molecular FormulaC6H6BrN3O
Molecular Weight216.04 g/mol
Exact Mass214.97
IUPAC Name5-bromo-2,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=C1NNC2C=CC=C(Br)N12
InChIInChI=1S/C6H6BrN3O/c7-4-2-1-3-5-8-9-6(11)10(4)5/h1-3,5,8H,(H,9,11)
InChIKeyDUMNNXRRVWMFHO-UHFFFAOYSA-N
XLogP0.65
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.04
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 5-bromo-2,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyridin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 5-bromo-2,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 163532881) is 5-bromo-2,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 5-bromo-2,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 5-bromo-2,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=C1NNC2C=CC=C(Br)N12.
What is the InChIKey of 5-bromo-2,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is DUMNNXRRVWMFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrN3O/c7-4-2-1-3-5-8-9-6(11)10(4)5/h1-3,5,8H,(H,9,11).
What are the key properties of 5-bromo-2,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
5-bromo-2,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 216.04 g/mol, XLogP of 0.65, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 163532881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).