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

C6H4BrN3O — CID 105467310

IUPAC3-bromo-1H-[1,2,4]triazolo[4,3-a]pyridin-5-one
SMILESO=c1cccc2[nH]nc(Br)n12
InChIInChI=1S/C6H4BrN3O/c7-6-9-8-4-2-1-3-5(11)10(4)6/h1-3,8H
InChIKeyPLBLSEPZGRKJHX-UHFFFAOYSA-N
MW214.02 g/mol
LogP0.79
Rot. Bonds

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

3-bromo-1H-[1,2,4]triazolo[4,3-a]pyridin-5-one (PubChem CID 105467310) has the molecular formula C6H4BrN3O and a molecular weight of 214.02 g/mol. Its IUPAC name is 3-bromo-1H-[1,2,4]triazolo[4,3-a]pyridin-5-one.

Molecular Properties

Compound Name3-bromo-1H-[1,2,4]triazolo[4,3-a]pyridin-5-one
PubChem CID105467310
Molecular FormulaC6H4BrN3O
Molecular Weight214.02 g/mol
Exact Mass212.95
IUPAC Name3-bromo-1H-[1,2,4]triazolo[4,3-a]pyridin-5-one
SMILESO=c1cccc2[nH]nc(Br)n12
InChIInChI=1S/C6H4BrN3O/c7-6-9-8-4-2-1-3-5(11)10(4)6/h1-3,8H
InChIKeyPLBLSEPZGRKJHX-UHFFFAOYSA-N
XLogP0.79
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.02
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-bromo-1H-[1,2,4]triazolo[4,3-a]pyridin-5-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 3-bromo-1H-[1,2,4]triazolo[4,3-a]pyridin-5-one?
The IUPAC name of 3-bromo-1H-[1,2,4]triazolo[4,3-a]pyridin-5-one (CID 105467310) is 3-bromo-1H-[1,2,4]triazolo[4,3-a]pyridin-5-one.
What is the SMILES notation for 3-bromo-1H-[1,2,4]triazolo[4,3-a]pyridin-5-one?
The canonical SMILES for 3-bromo-1H-[1,2,4]triazolo[4,3-a]pyridin-5-one is O=c1cccc2[nH]nc(Br)n12.
What is the InChIKey of 3-bromo-1H-[1,2,4]triazolo[4,3-a]pyridin-5-one?
The InChIKey is PLBLSEPZGRKJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrN3O/c7-6-9-8-4-2-1-3-5(11)10(4)6/h1-3,8H.
What are the key properties of 3-bromo-1H-[1,2,4]triazolo[4,3-a]pyridin-5-one?
3-bromo-1H-[1,2,4]triazolo[4,3-a]pyridin-5-one has a molecular weight of 214.02 g/mol, XLogP of 0.79, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1H-[1,2,4]triazolo[4,3-a]pyridin-5-one is sourced from PubChem (CID 105467310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).