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

C7H6ClN3O — CID 5083753

IUPAC2-(chloromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CCl)nc2ccccn12
InChIInChI=1S/C7H6ClN3O/c8-5-11-7(12)10-4-2-1-3-6(10)9-11/h1-4H,5H2
InChIKeyXIDUXUGRIFIDPM-UHFFFAOYSA-N
MW183.60 g/mol
LogP0.69
Rot. Bonds1

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

2-(chloromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 5083753) has the molecular formula C7H6ClN3O and a molecular weight of 183.60 g/mol. Its IUPAC name is 2-(chloromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-(chloromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID5083753
Molecular FormulaC7H6ClN3O
Molecular Weight183.60 g/mol
Exact Mass183.02
IUPAC Name2-(chloromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CCl)nc2ccccn12
InChIInChI=1S/C7H6ClN3O/c8-5-11-7(12)10-4-2-1-3-6(10)9-11/h1-4H,5H2
InChIKeyXIDUXUGRIFIDPM-UHFFFAOYSA-N
XLogP0.69
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.60
LogP ≤ 50.69
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-(chloromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-(chloromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 5083753) is 2-(chloromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-(chloromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-(chloromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=c1n(CCl)nc2ccccn12.
What is the InChIKey of 2-(chloromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is XIDUXUGRIFIDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN3O/c8-5-11-7(12)10-4-2-1-3-6(10)9-11/h1-4H,5H2.
What are the key properties of 2-(chloromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-(chloromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 183.60 g/mol, XLogP of 0.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 5083753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).