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

C14H22N4O2 — CID 62564723

IUPAC2-[2-(4-ethoxybutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCOCCCCNCCn1nc2ccccn2c1=O
InChIInChI=1S/C14H22N4O2/c1-2-20-12-6-4-8-15-9-11-18-14(19)17-10-5-3-7-13(17)16-18/h3,5,7,10,15H,2,4,6,8-9,11-12H2,1H3
InChIKeyVIQRTKCXDGLJGA-UHFFFAOYSA-N
MW278.36 g/mol
LogP0.90
Rot. Bonds9

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

2-[2-(4-ethoxybutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 62564723) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 2-[2-(4-ethoxybutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[2-(4-ethoxybutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID62564723
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name2-[2-(4-ethoxybutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCOCCCCNCCn1nc2ccccn2c1=O
InChIInChI=1S/C14H22N4O2/c1-2-20-12-6-4-8-15-9-11-18-14(19)17-10-5-3-7-13(17)16-18/h3,5,7,10,15H,2,4,6,8-9,11-12H2,1H3
InChIKeyVIQRTKCXDGLJGA-UHFFFAOYSA-N
XLogP0.90
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.90
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-(4-ethoxybutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[2-(4-ethoxybutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 62564723) is 2-[2-(4-ethoxybutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[2-(4-ethoxybutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[2-(4-ethoxybutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is CCOCCCCNCCn1nc2ccccn2c1=O.
What is the InChIKey of 2-[2-(4-ethoxybutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is VIQRTKCXDGLJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-2-20-12-6-4-8-15-9-11-18-14(19)17-10-5-3-7-13(17)16-18/h3,5,7,10,15H,2,4,6,8-9,11-12H2,1H3.
What are the key properties of 2-[2-(4-ethoxybutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[2-(4-ethoxybutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 278.36 g/mol, XLogP of 0.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethoxybutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 62564723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).