2-(3-oxopentan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

C11H17N3O2 — CID 64867791

IUPAC2-(3-oxopentan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCC(=O)C(C)n1nc2n(c1=O)CCCC2
InChIInChI=1S/C11H17N3O2/c1-3-9(15)8(2)14-11(16)13-7-5-4-6-10(13)12-14/h8H,3-7H2,1-2H3
InChIKeyHLBKBUBTEVIQMG-UHFFFAOYSA-N
MW223.28 g/mol
LogP0.92
Rot. Bonds3

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

2-(3-oxopentan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 64867791) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 2-(3-oxopentan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-(3-oxopentan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID64867791
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name2-(3-oxopentan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCC(=O)C(C)n1nc2n(c1=O)CCCC2
InChIInChI=1S/C11H17N3O2/c1-3-9(15)8(2)14-11(16)13-7-5-4-6-10(13)12-14/h8H,3-7H2,1-2H3
InChIKeyHLBKBUBTEVIQMG-UHFFFAOYSA-N
XLogP0.92
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxopentan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-(3-oxopentan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 64867791) is 2-(3-oxopentan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-(3-oxopentan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-(3-oxopentan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is CCC(=O)C(C)n1nc2n(c1=O)CCCC2.
What is the InChIKey of 2-(3-oxopentan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is HLBKBUBTEVIQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-3-9(15)8(2)14-11(16)13-7-5-4-6-10(13)12-14/h8H,3-7H2,1-2H3.
What are the key properties of 2-(3-oxopentan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-(3-oxopentan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 223.28 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxopentan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 64867791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).