methyl 4-methyl-3-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylamino]benzoate

C17H18N4O3 — CID 42955994

IUPACmethyl 4-methyl-3-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylamino]benzoate
SMILESCOC(=O)c1ccc(C)c(NCCn2nc3ccccn3c2=O)c1
InChIInChI=1S/C17H18N4O3/c1-12-6-7-13(16(22)24-2)11-14(12)18-8-10-21-17(23)20-9-4-3-5-15(20)19-21/h3-7,9,11,18H,8,10H2,1-2H3
InChIKeyYVLVNPRUEVSRQG-UHFFFAOYSA-N
MW326.36 g/mol
LogP1.70
Rot. Bonds5

About methyl 4-methyl-3-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylamino]benzoate

methyl 4-methyl-3-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylamino]benzoate (PubChem CID 42955994) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is methyl 4-methyl-3-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylamino]benzoate
PubChem CID42955994
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Namemethyl 4-methyl-3-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylamino]benzoate
SMILESCOC(=O)c1ccc(C)c(NCCn2nc3ccccn3c2=O)c1
InChIInChI=1S/C17H18N4O3/c1-12-6-7-13(16(22)24-2)11-14(12)18-8-10-21-17(23)20-9-4-3-5-15(20)19-21/h3-7,9,11,18H,8,10H2,1-2H3
InChIKeyYVLVNPRUEVSRQG-UHFFFAOYSA-N
XLogP1.70
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-methyl-3-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylamino]benzoate with MolForge

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Related Compounds

2-[2-(2-ethoxyanilino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 43065476
methyl 4-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate
CID 43378341
3-methyl-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoylamino]benzamide
CID 75420349
methyl 1-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]-3,4-dihydro-2H-quinoline-5-carboxylate
CID 87017854
4-fluoro-N-[4-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylamino]-3-(trifluoromethyl)phenyl]benzamide
CID 60537095
[4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 55863507
2-(3-oxobutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62017704
methyl 4-chloro-3-[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]sulfamoyl]benzoate
CID 55895347
3-methyl-2-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylamino]butanoic acid
CID 43468685
3-methyl-4-nitro-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide
CID 55864810
methyl 4-[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]sulfamoyl]benzoate
CID 55699637
methyl 3-[(2-hydroxy-2-methylpropyl)amino]-4-methylbenzoate
CID 22287213

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylamino]benzoate?
The IUPAC name of methyl 4-methyl-3-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylamino]benzoate (CID 42955994) is methyl 4-methyl-3-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylamino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylamino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylamino]benzoate is COC(=O)c1ccc(C)c(NCCn2nc3ccccn3c2=O)c1.
What is the InChIKey of methyl 4-methyl-3-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylamino]benzoate?
The InChIKey is YVLVNPRUEVSRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-12-6-7-13(16(22)24-2)11-14(12)18-8-10-21-17(23)20-9-4-3-5-15(20)19-21/h3-7,9,11,18H,8,10H2,1-2H3.
What are the key properties of methyl 4-methyl-3-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylamino]benzoate?
methyl 4-methyl-3-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylamino]benzoate has a molecular weight of 326.36 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylamino]benzoate is sourced from PubChem (CID 42955994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).