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

C13H20N4O — CID 62563859

IUPAC2-[2-(3-methylbutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCC(C)CCNCCn1nc2ccccn2c1=O
InChIInChI=1S/C13H20N4O/c1-11(2)6-7-14-8-10-17-13(18)16-9-4-3-5-12(16)15-17/h3-5,9,11,14H,6-8,10H2,1-2H3
InChIKeyLJJQGIPWMGSRLC-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.13
Rot. Bonds6

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

2-[2-(3-methylbutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 62563859) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-[2-(3-methylbutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[2-(3-methylbutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID62563859
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name2-[2-(3-methylbutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCC(C)CCNCCn1nc2ccccn2c1=O
InChIInChI=1S/C13H20N4O/c1-11(2)6-7-14-8-10-17-13(18)16-9-4-3-5-12(16)15-17/h3-5,9,11,14H,6-8,10H2,1-2H3
InChIKeyLJJQGIPWMGSRLC-UHFFFAOYSA-N
XLogP1.13
TPSA51.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.13
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-(3-methylbutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[2-(3-methylbutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 62563859) is 2-[2-(3-methylbutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[2-(3-methylbutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[2-(3-methylbutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is CC(C)CCNCCn1nc2ccccn2c1=O.
What is the InChIKey of 2-[2-(3-methylbutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is LJJQGIPWMGSRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-11(2)6-7-14-8-10-17-13(18)16-9-4-3-5-12(16)15-17/h3-5,9,11,14H,6-8,10H2,1-2H3.
What are the key properties of 2-[2-(3-methylbutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[2-(3-methylbutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 248.33 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylbutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 62563859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).