2-(2-amino-3,3-dimethylbutyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

C12H22N4O — CID 62935603

IUPAC2-(2-amino-3,3-dimethylbutyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCC(C)(C)C(N)Cn1nc2n(c1=O)CCCC2
InChIInChI=1S/C12H22N4O/c1-12(2,3)9(13)8-16-11(17)15-7-5-4-6-10(15)14-16/h9H,4-8,13H2,1-3H3
InChIKeyILLUFBNBYGZBQY-UHFFFAOYSA-N
MW238.33 g/mol
LogP0.75
Rot. Bonds2

About 2-(2-amino-3,3-dimethylbutyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-(2-amino-3,3-dimethylbutyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 62935603) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-(2-amino-3,3-dimethylbutyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-(2-amino-3,3-dimethylbutyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID62935603
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name2-(2-amino-3,3-dimethylbutyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCC(C)(C)C(N)Cn1nc2n(c1=O)CCCC2
InChIInChI=1S/C12H22N4O/c1-12(2,3)9(13)8-16-11(17)15-7-5-4-6-10(15)14-16/h9H,4-8,13H2,1-3H3
InChIKeyILLUFBNBYGZBQY-UHFFFAOYSA-N
XLogP0.75
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(2-amino-3,3-dimethylbutyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3,3-dimethylbutyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-(2-amino-3,3-dimethylbutyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 62935603) is 2-(2-amino-3,3-dimethylbutyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-(2-amino-3,3-dimethylbutyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-(2-amino-3,3-dimethylbutyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is CC(C)(C)C(N)Cn1nc2n(c1=O)CCCC2.
What is the InChIKey of 2-(2-amino-3,3-dimethylbutyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is ILLUFBNBYGZBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-12(2,3)9(13)8-16-11(17)15-7-5-4-6-10(15)14-16/h9H,4-8,13H2,1-3H3.
What are the key properties of 2-(2-amino-3,3-dimethylbutyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-(2-amino-3,3-dimethylbutyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 238.33 g/mol, XLogP of 0.75, 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)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 62935603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).