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

C18H22N4O — CID 55864831

IUPAC2-[2-(N-ethyl-2,4-dimethylanilino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCN(CCn1nc2ccccn2c1=O)c1ccc(C)cc1C
InChIInChI=1S/C18H22N4O/c1-4-20(16-9-8-14(2)13-15(16)3)11-12-22-18(23)21-10-6-5-7-17(21)19-22/h5-10,13H,4,11-12H2,1-3H3
InChIKeyKBCGPMRBFZNNRB-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.64
Rot. Bonds5

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

2-[2-(N-ethyl-2,4-dimethylanilino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 55864831) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-[2-(N-ethyl-2,4-dimethylanilino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[2-(N-ethyl-2,4-dimethylanilino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID55864831
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name2-[2-(N-ethyl-2,4-dimethylanilino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCN(CCn1nc2ccccn2c1=O)c1ccc(C)cc1C
InChIInChI=1S/C18H22N4O/c1-4-20(16-9-8-14(2)13-15(16)3)11-12-22-18(23)21-10-6-5-7-17(21)19-22/h5-10,13H,4,11-12H2,1-3H3
InChIKeyKBCGPMRBFZNNRB-UHFFFAOYSA-N
XLogP2.64
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(N-ethyl-2,4-dimethylanilino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[2-(N-ethyl-2,4-dimethylanilino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 55864831) is 2-[2-(N-ethyl-2,4-dimethylanilino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[2-(N-ethyl-2,4-dimethylanilino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[2-(N-ethyl-2,4-dimethylanilino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is CCN(CCn1nc2ccccn2c1=O)c1ccc(C)cc1C.
What is the InChIKey of 2-[2-(N-ethyl-2,4-dimethylanilino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is KBCGPMRBFZNNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-4-20(16-9-8-14(2)13-15(16)3)11-12-22-18(23)21-10-6-5-7-17(21)19-22/h5-10,13H,4,11-12H2,1-3H3.
What are the key properties of 2-[2-(N-ethyl-2,4-dimethylanilino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[2-(N-ethyl-2,4-dimethylanilino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 310.40 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(N-ethyl-2,4-dimethylanilino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 55864831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).