2-(5-oxohexyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one

C12H15N3O2 — CID 62017705

IUPAC2-(5-oxohexyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCC(=O)CCCCn1nc2ccccn2c1=O
InChIInChI=1S/C12H15N3O2/c1-10(16)6-2-5-9-15-12(17)14-8-4-3-7-11(14)13-15/h3-4,7-8H,2,5-6,9H2,1H3
InChIKeyZYAGNVGFXBTBQJ-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.26
Rot. Bonds5

About 2-(5-oxohexyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-(5-oxohexyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 62017705) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-(5-oxohexyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-(5-oxohexyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID62017705
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name2-(5-oxohexyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCC(=O)CCCCn1nc2ccccn2c1=O
InChIInChI=1S/C12H15N3O2/c1-10(16)6-2-5-9-15-12(17)14-8-4-3-7-11(14)13-15/h3-4,7-8H,2,5-6,9H2,1H3
InChIKeyZYAGNVGFXBTBQJ-UHFFFAOYSA-N
XLogP1.26
TPSA56.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-oxohexyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-(5-oxohexyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 62017705) is 2-(5-oxohexyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-(5-oxohexyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-(5-oxohexyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is CC(=O)CCCCn1nc2ccccn2c1=O.
What is the InChIKey of 2-(5-oxohexyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is ZYAGNVGFXBTBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-10(16)6-2-5-9-15-12(17)14-8-4-3-7-11(14)13-15/h3-4,7-8H,2,5-6,9H2,1H3.
What are the key properties of 2-(5-oxohexyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-(5-oxohexyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 233.27 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-oxohexyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 62017705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).