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

C9H10ClN3O — CID 13041248

IUPAC2-(3-chloropropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CCCCl)nc2ccccn12
InChIInChI=1S/C9H10ClN3O/c10-5-3-7-13-9(14)12-6-2-1-4-8(12)11-13/h1-2,4,6H,3,5,7H2
InChIKeyAKJMURFKRBVTGJ-UHFFFAOYSA-N
MW211.65 g/mol
LogP1.12
Rot. Bonds3

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

2-(3-chloropropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 13041248) has the molecular formula C9H10ClN3O and a molecular weight of 211.65 g/mol. Its IUPAC name is 2-(3-chloropropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-(3-chloropropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID13041248
Molecular FormulaC9H10ClN3O
Molecular Weight211.65 g/mol
Exact Mass211.05
IUPAC Name2-(3-chloropropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CCCCl)nc2ccccn12
InChIInChI=1S/C9H10ClN3O/c10-5-3-7-13-9(14)12-6-2-1-4-8(12)11-13/h1-2,4,6H,3,5,7H2
InChIKeyAKJMURFKRBVTGJ-UHFFFAOYSA-N
XLogP1.12
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 51.12
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-(3-chloropropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-(3-chloropropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 13041248) is 2-(3-chloropropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-(3-chloropropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-(3-chloropropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=c1n(CCCCl)nc2ccccn12.
What is the InChIKey of 2-(3-chloropropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is AKJMURFKRBVTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O/c10-5-3-7-13-9(14)12-6-2-1-4-8(12)11-13/h1-2,4,6H,3,5,7H2.
What are the key properties of 2-(3-chloropropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-(3-chloropropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 211.65 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 13041248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).