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

C15H24N4O — CID 62562823

IUPAC2-[2-(heptan-2-ylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCCCCC(C)NCCn1nc2ccccn2c1=O
InChIInChI=1S/C15H24N4O/c1-3-4-5-8-13(2)16-10-12-19-15(20)18-11-7-6-9-14(18)17-19/h6-7,9,11,13,16H,3-5,8,10,12H2,1-2H3
InChIKeyWFNDGBVEGOSHDN-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.05
Rot. Bonds8

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

2-[2-(heptan-2-ylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 62562823) has the molecular formula C15H24N4O and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-[2-(heptan-2-ylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[2-(heptan-2-ylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID62562823
Molecular FormulaC15H24N4O
Molecular Weight276.38 g/mol
Exact Mass276.20
IUPAC Name2-[2-(heptan-2-ylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCCCCC(C)NCCn1nc2ccccn2c1=O
InChIInChI=1S/C15H24N4O/c1-3-4-5-8-13(2)16-10-12-19-15(20)18-11-7-6-9-14(18)17-19/h6-7,9,11,13,16H,3-5,8,10,12H2,1-2H3
InChIKeyWFNDGBVEGOSHDN-UHFFFAOYSA-N
XLogP2.05
TPSA51.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(heptan-2-ylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[2-(heptan-2-ylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 62562823) is 2-[2-(heptan-2-ylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[2-(heptan-2-ylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[2-(heptan-2-ylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is CCCCCC(C)NCCn1nc2ccccn2c1=O.
What is the InChIKey of 2-[2-(heptan-2-ylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is WFNDGBVEGOSHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O/c1-3-4-5-8-13(2)16-10-12-19-15(20)18-11-7-6-9-14(18)17-19/h6-7,9,11,13,16H,3-5,8,10,12H2,1-2H3.
What are the key properties of 2-[2-(heptan-2-ylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[2-(heptan-2-ylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 276.38 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(heptan-2-ylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 62562823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).