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

C12H18N4O — CID 43184388

IUPAC2-(2-amino-3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCC(C)(C)C(N)Cn1nc2ccccn2c1=O
InChIInChI=1S/C12H18N4O/c1-12(2,3)9(13)8-16-11(17)15-7-5-4-6-10(15)14-16/h4-7,9H,8,13H2,1-3H3
InChIKeyJFFYUFHDERMILA-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.87
Rot. Bonds2

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

2-(2-amino-3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 43184388) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-(2-amino-3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-(2-amino-3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID43184388
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name2-(2-amino-3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCC(C)(C)C(N)Cn1nc2ccccn2c1=O
InChIInChI=1S/C12H18N4O/c1-12(2,3)9(13)8-16-11(17)15-7-5-4-6-10(15)14-16/h4-7,9H,8,13H2,1-3H3
InChIKeyJFFYUFHDERMILA-UHFFFAOYSA-N
XLogP0.87
TPSA65.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-(2-amino-3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 43184388) is 2-(2-amino-3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-(2-amino-3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-(2-amino-3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is CC(C)(C)C(N)Cn1nc2ccccn2c1=O.
What is the InChIKey of 2-(2-amino-3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is JFFYUFHDERMILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-12(2,3)9(13)8-16-11(17)15-7-5-4-6-10(15)14-16/h4-7,9H,8,13H2,1-3H3.
What are the key properties of 2-(2-amino-3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-(2-amino-3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 234.30 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 43184388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).