8-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C24H24FN5O3S — CID 53135231

IUPAC8-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCc1cccc(Cn2nc3c(S(=O)(=O)N4CCN(c5ccc(F)cc5)CC4)cccn3c2=O)c1
InChIInChI=1S/C24H24FN5O3S/c1-18-4-2-5-19(16-18)17-30-24(31)29-11-3-6-22(23(29)26-30)34(32,33)28-14-12-27(13-15-28)21-9-7-20(25)8-10-21/h2-11,16H,12-15,17H2,1H3
InChIKeyXDHPHCMOUOSXRU-UHFFFAOYSA-N
MW481.55 g/mol
LogP2.50
Rot. Bonds5

About 8-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

8-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 53135231) has the molecular formula C24H24FN5O3S and a molecular weight of 481.55 g/mol. Its IUPAC name is 8-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name8-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID53135231
Molecular FormulaC24H24FN5O3S
Molecular Weight481.55 g/mol
Exact Mass481.16
IUPAC Name8-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCc1cccc(Cn2nc3c(S(=O)(=O)N4CCN(c5ccc(F)cc5)CC4)cccn3c2=O)c1
InChIInChI=1S/C24H24FN5O3S/c1-18-4-2-5-19(16-18)17-30-24(31)29-11-3-6-22(23(29)26-30)34(32,33)28-14-12-27(13-15-28)21-9-7-20(25)8-10-21/h2-11,16H,12-15,17H2,1H3
InChIKeyXDHPHCMOUOSXRU-UHFFFAOYSA-N
XLogP2.50
TPSA79.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 53135220
2-[(2,5-dimethylphenyl)methyl]-8-morpholin-4-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 53135204
3-ethylsulfanyl-8-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-[1,2,4]triazolo[4,3-a]pyridine
CID 50841021
2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 53135127
2-[(2-chlorophenyl)methyl]-8-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 53135131
2-butyl-8-morpholin-4-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 53135194
2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylaniline
CID 129451972
tert-butyl 2-(3-oxo-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate
CID 53135144
1-(4-bromo-2,5-dimethylphenyl)sulfonyl-4-(4-fluorophenyl)piperazine
CID 1184061
1-[(3-methoxyphenyl)methyl]-3-(4-phenylpiperazin-1-yl)sulfonylpyridin-2-one
CID 53161861
6-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-[(3-methylphenyl)methyl]pyridazin-3-one
CID 23611730
4-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]sulfonylmorpholine
CID 8668021

Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 8-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 53135231) is 8-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 8-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 8-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is Cc1cccc(Cn2nc3c(S(=O)(=O)N4CCN(c5ccc(F)cc5)CC4)cccn3c2=O)c1.
What is the InChIKey of 8-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is XDHPHCMOUOSXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O3S/c1-18-4-2-5-19(16-18)17-30-24(31)29-11-3-6-22(23(29)26-30)34(32,33)28-14-12-27(13-15-28)21-9-7-20(25)8-10-21/h2-11,16H,12-15,17H2,1H3.
What are the key properties of 8-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
8-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 481.55 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 53135231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).