2-[3,3-dimethyl-2-(methylamino)butyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

C13H24N4O — CID 55157835

IUPAC2-[3,3-dimethyl-2-(methylamino)butyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCNC(Cn1nc2n(c1=O)CCCC2)C(C)(C)C
InChIInChI=1S/C13H24N4O/c1-13(2,3)10(14-4)9-17-12(18)16-8-6-5-7-11(16)15-17/h10,14H,5-9H2,1-4H3
InChIKeyJQJSKKYSDNBWCC-UHFFFAOYSA-N
MW252.36 g/mol
LogP1.02
Rot. Bonds3

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

2-[3,3-dimethyl-2-(methylamino)butyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 55157835) has the molecular formula C13H24N4O and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-[3,3-dimethyl-2-(methylamino)butyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3,3-dimethyl-2-(methylamino)butyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID55157835
Molecular FormulaC13H24N4O
Molecular Weight252.36 g/mol
Exact Mass252.20
IUPAC Name2-[3,3-dimethyl-2-(methylamino)butyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCNC(Cn1nc2n(c1=O)CCCC2)C(C)(C)C
InChIInChI=1S/C13H24N4O/c1-13(2,3)10(14-4)9-17-12(18)16-8-6-5-7-11(16)15-17/h10,14H,5-9H2,1-4H3
InChIKeyJQJSKKYSDNBWCC-UHFFFAOYSA-N
XLogP1.02
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3,3-dimethyl-2-(methylamino)butyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[3,3-dimethyl-2-(methylamino)butyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 55157835) is 2-[3,3-dimethyl-2-(methylamino)butyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[3,3-dimethyl-2-(methylamino)butyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[3,3-dimethyl-2-(methylamino)butyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is CNC(Cn1nc2n(c1=O)CCCC2)C(C)(C)C.
What is the InChIKey of 2-[3,3-dimethyl-2-(methylamino)butyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is JQJSKKYSDNBWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O/c1-13(2,3)10(14-4)9-17-12(18)16-8-6-5-7-11(16)15-17/h10,14H,5-9H2,1-4H3.
What are the key properties of 2-[3,3-dimethyl-2-(methylamino)butyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[3,3-dimethyl-2-(methylamino)butyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 252.36 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-dimethyl-2-(methylamino)butyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 55157835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).