2-(2-cyclohexyl-2-oxoethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one

C14H17N3O2 — CID 113221995

IUPAC2-(2-cyclohexyl-2-oxoethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=C(Cn1nc2ccccn2c1=O)C1CCCCC1
InChIInChI=1S/C14H17N3O2/c18-12(11-6-2-1-3-7-11)10-17-14(19)16-9-5-4-8-13(16)15-17/h4-5,8-9,11H,1-3,6-7,10H2
InChIKeyWXTDBBNHDYJSND-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.65
Rot. Bonds3

About 2-(2-cyclohexyl-2-oxoethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-(2-cyclohexyl-2-oxoethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 113221995) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-(2-cyclohexyl-2-oxoethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-(2-cyclohexyl-2-oxoethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID113221995
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-(2-cyclohexyl-2-oxoethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=C(Cn1nc2ccccn2c1=O)C1CCCCC1
InChIInChI=1S/C14H17N3O2/c18-12(11-6-2-1-3-7-11)10-17-14(19)16-9-5-4-8-13(16)15-17/h4-5,8-9,11H,1-3,6-7,10H2
InChIKeyWXTDBBNHDYJSND-UHFFFAOYSA-N
XLogP1.65
TPSA56.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexyl-2-oxoethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-(2-cyclohexyl-2-oxoethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 113221995) is 2-(2-cyclohexyl-2-oxoethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-(2-cyclohexyl-2-oxoethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-(2-cyclohexyl-2-oxoethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=C(Cn1nc2ccccn2c1=O)C1CCCCC1.
What is the InChIKey of 2-(2-cyclohexyl-2-oxoethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is WXTDBBNHDYJSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c18-12(11-6-2-1-3-7-11)10-17-14(19)16-9-5-4-8-13(16)15-17/h4-5,8-9,11H,1-3,6-7,10H2.
What are the key properties of 2-(2-cyclohexyl-2-oxoethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-(2-cyclohexyl-2-oxoethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 259.31 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexyl-2-oxoethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 113221995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).