2-[2-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C18H22N4O3 — CID 111122508

IUPAC2-[2-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCOc1ccc(C(CO)N(C)CCn2nc3ccccn3c2=O)cc1
InChIInChI=1S/C18H22N4O3/c1-20(16(13-23)14-6-8-15(25-2)9-7-14)11-12-22-18(24)21-10-4-3-5-17(21)19-22/h3-10,16,23H,11-13H2,1-2H3
InChIKeyDFQYPVYKVPJFDJ-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.17
Rot. Bonds7

About 2-[2-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[2-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 111122508) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-[2-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[2-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID111122508
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name2-[2-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCOc1ccc(C(CO)N(C)CCn2nc3ccccn3c2=O)cc1
InChIInChI=1S/C18H22N4O3/c1-20(16(13-23)14-6-8-15(25-2)9-7-14)11-12-22-18(24)21-10-4-3-5-17(21)19-22/h3-10,16,23H,11-13H2,1-2H3
InChIKeyDFQYPVYKVPJFDJ-UHFFFAOYSA-N
XLogP1.17
TPSA72.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one with MolForge

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Related Compounds

2-{3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 94095050
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
CID 134043805
N-[(1S)-1-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
CID 147378727
2-[5-(3-hydroxyazetidin-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 152460205
2-[7-(4-hydroxypiperidin-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 152494840
2-(7-methyl-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 153585409
2-(7-methoxy-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 153585467
2-[7-[(3S)-3-hydroxypiperidin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 153585478
2-(6-methoxy-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 153585504
2-(7-morpholin-4-yl-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 153585609
2-(5-methoxy-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 153585686
2-[7-[(3R)-3-hydroxypiperidin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 153585688

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[2-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 111122508) is 2-[2-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[2-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[2-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is COc1ccc(C(CO)N(C)CCn2nc3ccccn3c2=O)cc1.
What is the InChIKey of 2-[2-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is DFQYPVYKVPJFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-20(16(13-23)14-6-8-15(25-2)9-7-14)11-12-22-18(24)21-10-4-3-5-17(21)19-22/h3-10,16,23H,11-13H2,1-2H3.
What are the key properties of 2-[2-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[2-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 342.40 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 111122508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).