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

C16H20Cl2N4O — CID 75419432

IUPAC2-[3-[(2,4-dichlorophenyl)methylamino]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CCCNCc2ccc(Cl)cc2Cl)nc2n1CCCC2
InChIInChI=1S/C16H20Cl2N4O/c17-13-6-5-12(14(18)10-13)11-19-7-3-9-22-16(23)21-8-2-1-4-15(21)20-22/h5-6,10,19H,1-4,7-9,11H2
InChIKeyCATOIBNTACVOJX-UHFFFAOYSA-N
MW355.27 g/mol
LogP2.87
Rot. Bonds6

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

2-[3-[(2,4-dichlorophenyl)methylamino]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 75419432) has the molecular formula C16H20Cl2N4O and a molecular weight of 355.27 g/mol. Its IUPAC name is 2-[3-[(2,4-dichlorophenyl)methylamino]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-[(2,4-dichlorophenyl)methylamino]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID75419432
Molecular FormulaC16H20Cl2N4O
Molecular Weight355.27 g/mol
Exact Mass354.10
IUPAC Name2-[3-[(2,4-dichlorophenyl)methylamino]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CCCNCc2ccc(Cl)cc2Cl)nc2n1CCCC2
InChIInChI=1S/C16H20Cl2N4O/c17-13-6-5-12(14(18)10-13)11-19-7-3-9-22-16(23)21-8-2-1-4-15(21)20-22/h5-6,10,19H,1-4,7-9,11H2
InChIKeyCATOIBNTACVOJX-UHFFFAOYSA-N
XLogP2.87
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,4-dichlorophenyl)methyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
CID 55769881
1-[(2,4-dichlorophenyl)methyl]-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 111198283
1-[3-[(2,4-dichlorophenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride
CID 17211943
2-[3-(propylamino)propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 55155537
2-[(2-amino-4-chlorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62935944
2-[(2-amino-5-chlorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 79583294
2-[(2-chlorophenyl)methoxy]-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]acetamide
CID 55859744
2-[4-(methylamino)butyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62936827
2-(4-bromobutyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62935776
2-(4-chlorophenyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1,3-thiazole-4-carboxamide
CID 55766492
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
CID 111306418
N-[2-[[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylcarbamoylamino]methyl]phenyl]acetamide
CID 100907966

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,4-dichlorophenyl)methylamino]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[3-[(2,4-dichlorophenyl)methylamino]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 75419432) is 2-[3-[(2,4-dichlorophenyl)methylamino]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[3-[(2,4-dichlorophenyl)methylamino]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[3-[(2,4-dichlorophenyl)methylamino]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=c1n(CCCNCc2ccc(Cl)cc2Cl)nc2n1CCCC2.
What is the InChIKey of 2-[3-[(2,4-dichlorophenyl)methylamino]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is CATOIBNTACVOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N4O/c17-13-6-5-12(14(18)10-13)11-19-7-3-9-22-16(23)21-8-2-1-4-15(21)20-22/h5-6,10,19H,1-4,7-9,11H2.
What are the key properties of 2-[3-[(2,4-dichlorophenyl)methylamino]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[3-[(2,4-dichlorophenyl)methylamino]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 355.27 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2,4-dichlorophenyl)methylamino]propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 75419432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).