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

C11H14N4O — CID 62564034

IUPAC2-[2-(prop-2-enylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESC=CCNCCn1nc2ccccn2c1=O
InChIInChI=1S/C11H14N4O/c1-2-6-12-7-9-15-11(16)14-8-4-3-5-10(14)13-15/h2-5,8,12H,1,6-7,9H2
InChIKeyGFGJAAOXBWPSQV-UHFFFAOYSA-N
MW218.26 g/mol
LogP0.27
Rot. Bonds5

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

2-[2-(prop-2-enylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 62564034) has the molecular formula C11H14N4O and a molecular weight of 218.26 g/mol. Its IUPAC name is 2-[2-(prop-2-enylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[2-(prop-2-enylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID62564034
Molecular FormulaC11H14N4O
Molecular Weight218.26 g/mol
Exact Mass218.12
IUPAC Name2-[2-(prop-2-enylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESC=CCNCCn1nc2ccccn2c1=O
InChIInChI=1S/C11H14N4O/c1-2-6-12-7-9-15-11(16)14-8-4-3-5-10(14)13-15/h2-5,8,12H,1,6-7,9H2
InChIKeyGFGJAAOXBWPSQV-UHFFFAOYSA-N
XLogP0.27
TPSA51.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(prop-2-enylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[2-(prop-2-enylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 62564034) is 2-[2-(prop-2-enylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[2-(prop-2-enylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[2-(prop-2-enylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is C=CCNCCn1nc2ccccn2c1=O.
What is the InChIKey of 2-[2-(prop-2-enylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is GFGJAAOXBWPSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O/c1-2-6-12-7-9-15-11(16)14-8-4-3-5-10(14)13-15/h2-5,8,12H,1,6-7,9H2.
What are the key properties of 2-[2-(prop-2-enylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[2-(prop-2-enylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 218.26 g/mol, XLogP of 0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(prop-2-enylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 62564034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).