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

C12H18N4O — CID 61387565

IUPAC2-[3-(propylamino)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCCNCCCn1nc2ccccn2c1=O
InChIInChI=1S/C12H18N4O/c1-2-7-13-8-5-10-16-12(17)15-9-4-3-6-11(15)14-16/h3-4,6,9,13H,2,5,7-8,10H2,1H3
InChIKeyRREKWJCAWSTNHZ-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.89
Rot. Bonds6

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

2-[3-(propylamino)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 61387565) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-[3-(propylamino)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-(propylamino)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID61387565
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name2-[3-(propylamino)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCCNCCCn1nc2ccccn2c1=O
InChIInChI=1S/C12H18N4O/c1-2-7-13-8-5-10-16-12(17)15-9-4-3-6-11(15)14-16/h3-4,6,9,13H,2,5,7-8,10H2,1H3
InChIKeyRREKWJCAWSTNHZ-UHFFFAOYSA-N
XLogP0.89
TPSA51.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.89
H-Bond Donors ≤ 51
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-[3-(propylamino)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[3-(propylamino)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 61387565) is 2-[3-(propylamino)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[3-(propylamino)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[3-(propylamino)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is CCCNCCCn1nc2ccccn2c1=O.
What is the InChIKey of 2-[3-(propylamino)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is RREKWJCAWSTNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-2-7-13-8-5-10-16-12(17)15-9-4-3-6-11(15)14-16/h3-4,6,9,13H,2,5,7-8,10H2,1H3.
What are the key properties of 2-[3-(propylamino)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[3-(propylamino)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 234.30 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(propylamino)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 61387565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).