3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanal

C9H9N3O2 — CID 58589368

IUPAC3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanal
SMILESO=CCCn1nc2ccccn2c1=O
InChIInChI=1S/C9H9N3O2/c13-7-3-6-12-9(14)11-5-2-1-4-8(11)10-12/h1-2,4-5,7H,3,6H2
InChIKeyACDBQLSSIVJCML-UHFFFAOYSA-N
MW191.19 g/mol
LogP0.09
Rot. Bonds3

About 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanal

3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanal (PubChem CID 58589368) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanal.

Molecular Properties

Compound Name3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanal
PubChem CID58589368
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Name3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanal
SMILESO=CCCn1nc2ccccn2c1=O
InChIInChI=1S/C9H9N3O2/c13-7-3-6-12-9(14)11-5-2-1-4-8(11)10-12/h1-2,4-5,7H,3,6H2
InChIKeyACDBQLSSIVJCML-UHFFFAOYSA-N
XLogP0.09
TPSA56.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanal?
The IUPAC name of 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanal (CID 58589368) is 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanal.
What is the SMILES notation for 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanal?
The canonical SMILES for 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanal is O=CCCn1nc2ccccn2c1=O.
What is the InChIKey of 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanal?
The InChIKey is ACDBQLSSIVJCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c13-7-3-6-12-9(14)11-5-2-1-4-8(11)10-12/h1-2,4-5,7H,3,6H2.
What are the key properties of 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanal?
3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanal has a molecular weight of 191.19 g/mol, XLogP of 0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanal is sourced from PubChem (CID 58589368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).