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

C14H23N3O — CID 142034259

IUPAC2-(3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;ethane
SMILESCC.CC(C)(C)CCn1nc2ccccn2c1=O
InChIInChI=1S/C12H17N3O.C2H6/c1-12(2,3)7-9-15-11(16)14-8-5-4-6-10(14)13-15;1-2/h4-6,8H,7,9H2,1-3H3;1-2H3
InChIKeyLALLHNIJJWXOJM-UHFFFAOYSA-N
MW249.36 g/mol
LogP2.96
Rot. Bonds2

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

2-(3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;ethane (PubChem CID 142034259) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 2-(3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;ethane.

Molecular Properties

Compound Name2-(3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;ethane
PubChem CID142034259
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name2-(3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;ethane
SMILESCC.CC(C)(C)CCn1nc2ccccn2c1=O
InChIInChI=1S/C12H17N3O.C2H6/c1-12(2,3)7-9-15-11(16)14-8-5-4-6-10(14)13-15;1-2/h4-6,8H,7,9H2,1-3H3;1-2H3
InChIKeyLALLHNIJJWXOJM-UHFFFAOYSA-N
XLogP2.96
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;ethane?
The IUPAC name of 2-(3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;ethane (CID 142034259) is 2-(3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;ethane.
What is the SMILES notation for 2-(3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;ethane?
The canonical SMILES for 2-(3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;ethane is CC.CC(C)(C)CCn1nc2ccccn2c1=O.
What is the InChIKey of 2-(3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;ethane?
The InChIKey is LALLHNIJJWXOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O.C2H6/c1-12(2,3)7-9-15-11(16)14-8-5-4-6-10(14)13-15;1-2/h4-6,8H,7,9H2,1-3H3;1-2H3.
What are the key properties of 2-(3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;ethane?
2-(3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;ethane has a molecular weight of 249.36 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;ethane is sourced from PubChem (CID 142034259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).