2-(5-amino-4,4-dimethylpentyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one

C13H20N4O — CID 65254173

IUPAC2-(5-amino-4,4-dimethylpentyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCC(C)(CN)CCCn1nc2ccccn2c1=O
InChIInChI=1S/C13H20N4O/c1-13(2,10-14)7-5-9-17-12(18)16-8-4-3-6-11(16)15-17/h3-4,6,8H,5,7,9-10,14H2,1-2H3
InChIKeyBVRURVXHEXQJLG-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.26
Rot. Bonds5

About 2-(5-amino-4,4-dimethylpentyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-(5-amino-4,4-dimethylpentyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 65254173) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-(5-amino-4,4-dimethylpentyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-(5-amino-4,4-dimethylpentyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID65254173
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name2-(5-amino-4,4-dimethylpentyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCC(C)(CN)CCCn1nc2ccccn2c1=O
InChIInChI=1S/C13H20N4O/c1-13(2,10-14)7-5-9-17-12(18)16-8-4-3-6-11(16)15-17/h3-4,6,8H,5,7,9-10,14H2,1-2H3
InChIKeyBVRURVXHEXQJLG-UHFFFAOYSA-N
XLogP1.26
TPSA65.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-4,4-dimethylpentyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-(5-amino-4,4-dimethylpentyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 65254173) is 2-(5-amino-4,4-dimethylpentyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-(5-amino-4,4-dimethylpentyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-(5-amino-4,4-dimethylpentyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is CC(C)(CN)CCCn1nc2ccccn2c1=O.
What is the InChIKey of 2-(5-amino-4,4-dimethylpentyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is BVRURVXHEXQJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-13(2,10-14)7-5-9-17-12(18)16-8-4-3-6-11(16)15-17/h3-4,6,8H,5,7,9-10,14H2,1-2H3.
What are the key properties of 2-(5-amino-4,4-dimethylpentyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-(5-amino-4,4-dimethylpentyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 248.33 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-4,4-dimethylpentyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 65254173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).