2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one

C21H23N5O4S — CID 53135127

IUPAC2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=C1CCCN1c1ccc(Cn2nc3c(S(=O)(=O)N4CCCC4)cccn3c2=O)cc1
InChIInChI=1S/C21H23N5O4S/c27-19-6-4-13-24(19)17-9-7-16(8-10-17)15-26-21(28)25-14-3-5-18(20(25)22-26)31(29,30)23-11-1-2-12-23/h3,5,7-10,14H,1-2,4,6,11-13,15H2
InChIKeyYBHLKQLEUCALKY-UHFFFAOYSA-N
MW441.51 g/mol
LogP1.46
Rot. Bonds5

About 2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 53135127) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is 2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID53135127
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Name2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=C1CCCN1c1ccc(Cn2nc3c(S(=O)(=O)N4CCCC4)cccn3c2=O)cc1
InChIInChI=1S/C21H23N5O4S/c27-19-6-4-13-24(19)17-9-7-16(8-10-17)15-26-21(28)25-14-3-5-18(20(25)22-26)31(29,30)23-11-1-2-12-23/h3,5,7-10,14H,1-2,4,6,11-13,15H2
InChIKeyYBHLKQLEUCALKY-UHFFFAOYSA-N
XLogP1.46
TPSA96.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2-chlorophenyl)methyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 53135131
8-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 53135220
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
1-[4-[4-(2-chlorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]piperidin-2-one
CID 31199964
6-(azepan-1-ylsulfonyl)-2-benzyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 53158007
N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
CID 134007097
1-(4-chlorophenyl)piperidin-2-one
CID 53422142
2-(2-chlorophenyl)-5-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrazolo[1,5-a]pyrazin-4-one
CID 71802699
4-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-piperidin-1-ylsulfonylbenzamide
CID 17484073
1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolidin-2-one
CID 9292872
methyl 4-[[4-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylpiperazin-1-yl]methyl]benzoate
CID 19614455
1-(4-aminophenyl)piperidin-2-one
CID 11458178

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 53135127) is 2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=C1CCCN1c1ccc(Cn2nc3c(S(=O)(=O)N4CCCC4)cccn3c2=O)cc1.
What is the InChIKey of 2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is YBHLKQLEUCALKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c27-19-6-4-13-24(19)17-9-7-16(8-10-17)15-26-21(28)25-14-3-5-18(20(25)22-26)31(29,30)23-11-1-2-12-23/h3,5,7-10,14H,1-2,4,6,11-13,15H2.
What are the key properties of 2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 441.51 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 53135127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).