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

C13H21N5O — CID 55087981

IUPAC2-[2-[3-(dimethylamino)propylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCN(C)CCCNCCn1nc2ccccn2c1=O
InChIInChI=1S/C13H21N5O/c1-16(2)9-5-7-14-8-11-18-13(19)17-10-4-3-6-12(17)15-18/h3-4,6,10,14H,5,7-9,11H2,1-2H3
InChIKeyNMJBHTXOERWDJB-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.04
Rot. Bonds7

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

2-[2-[3-(dimethylamino)propylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 55087981) has the molecular formula C13H21N5O and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[2-[3-(dimethylamino)propylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[2-[3-(dimethylamino)propylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID55087981
Molecular FormulaC13H21N5O
Molecular Weight263.34 g/mol
Exact Mass263.17
IUPAC Name2-[2-[3-(dimethylamino)propylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCN(C)CCCNCCn1nc2ccccn2c1=O
InChIInChI=1S/C13H21N5O/c1-16(2)9-5-7-14-8-11-18-13(19)17-10-4-3-6-12(17)15-18/h3-4,6,10,14H,5,7-9,11H2,1-2H3
InChIKeyNMJBHTXOERWDJB-UHFFFAOYSA-N
XLogP0.04
TPSA54.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-[3-(dimethylamino)propylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[2-[3-(dimethylamino)propylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 55087981) is 2-[2-[3-(dimethylamino)propylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[2-[3-(dimethylamino)propylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[2-[3-(dimethylamino)propylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is CN(C)CCCNCCn1nc2ccccn2c1=O.
What is the InChIKey of 2-[2-[3-(dimethylamino)propylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is NMJBHTXOERWDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O/c1-16(2)9-5-7-14-8-11-18-13(19)17-10-4-3-6-12(17)15-18/h3-4,6,10,14H,5,7-9,11H2,1-2H3.
What are the key properties of 2-[2-[3-(dimethylamino)propylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[2-[3-(dimethylamino)propylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 263.34 g/mol, XLogP of 0.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(dimethylamino)propylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 55087981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).