2-(3-oxo-3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

C13H21N5O2 — CID 62936136

IUPAC2-(3-oxo-3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=C(CCn1nc2n(c1=O)CCCC2)N1CCNCC1
InChIInChI=1S/C13H21N5O2/c19-12(16-9-5-14-6-10-16)4-8-18-13(20)17-7-2-1-3-11(17)15-18/h14H,1-10H2
InChIKeyKNAQAMBNRHYWDR-UHFFFAOYSA-N
MW279.34 g/mol
LogP-0.80
Rot. Bonds3

About 2-(3-oxo-3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-(3-oxo-3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 62936136) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-(3-oxo-3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-(3-oxo-3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID62936136
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name2-(3-oxo-3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=C(CCn1nc2n(c1=O)CCCC2)N1CCNCC1
InChIInChI=1S/C13H21N5O2/c19-12(16-9-5-14-6-10-16)4-8-18-13(20)17-7-2-1-3-11(17)15-18/h14H,1-10H2
InChIKeyKNAQAMBNRHYWDR-UHFFFAOYSA-N
XLogP-0.80
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-(3-oxo-3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 62936136) is 2-(3-oxo-3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-(3-oxo-3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-(3-oxo-3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=C(CCn1nc2n(c1=O)CCCC2)N1CCNCC1.
What is the InChIKey of 2-(3-oxo-3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is KNAQAMBNRHYWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c19-12(16-9-5-14-6-10-16)4-8-18-13(20)17-7-2-1-3-11(17)15-18/h14H,1-10H2.
What are the key properties of 2-(3-oxo-3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-(3-oxo-3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 279.34 g/mol, XLogP of -0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 62936136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).