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

C11H20N4O — CID 62936827

IUPAC2-[4-(methylamino)butyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCNCCCCn1nc2n(c1=O)CCCC2
InChIInChI=1S/C11H20N4O/c1-12-7-3-5-9-15-11(16)14-8-4-2-6-10(14)13-15/h12H,2-9H2,1H3
InChIKeyPINUCYHYSJRSJG-UHFFFAOYSA-N
MW224.31 g/mol
LogP0.38
Rot. Bonds5

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

2-[4-(methylamino)butyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 62936827) has the molecular formula C11H20N4O and a molecular weight of 224.31 g/mol. Its IUPAC name is 2-[4-(methylamino)butyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[4-(methylamino)butyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID62936827
Molecular FormulaC11H20N4O
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC Name2-[4-(methylamino)butyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCNCCCCn1nc2n(c1=O)CCCC2
InChIInChI=1S/C11H20N4O/c1-12-7-3-5-9-15-11(16)14-8-4-2-6-10(14)13-15/h12H,2-9H2,1H3
InChIKeyPINUCYHYSJRSJG-UHFFFAOYSA-N
XLogP0.38
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

2-(4-bromobutyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62935776
2-[3-(propylamino)propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 55155537
2-(5-hydroxypentyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62937871
2-[4-(propylamino)hexyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 106800379
2-[2-(propylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62935951
4-acetyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,4-diazepane-1-carboxamide
CID 96559228
1-butyl-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
CID 111150786
3-(4-methoxyphenyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide
CID 55766711
2-[3-(propylamino)butyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 55157836
2-[2-[(2-methylcyclohexyl)amino]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62936494
4-(diethylaminomethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide
CID 55858210
1-(1-methyl-6-oxopiperidin-3-yl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
CID 102557756

Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylamino)butyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[4-(methylamino)butyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 62936827) is 2-[4-(methylamino)butyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[4-(methylamino)butyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[4-(methylamino)butyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is CNCCCCn1nc2n(c1=O)CCCC2.
What is the InChIKey of 2-[4-(methylamino)butyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is PINUCYHYSJRSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O/c1-12-7-3-5-9-15-11(16)14-8-4-2-6-10(14)13-15/h12H,2-9H2,1H3.
What are the key properties of 2-[4-(methylamino)butyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[4-(methylamino)butyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 224.31 g/mol, XLogP of 0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylamino)butyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 62936827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).