3-chloro-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]benzamide

C23H22ClN5O2S — CID 46268497

IUPAC3-chloro-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]benzamide
SMILESCC(C)Cn1cnc2nc(CSc3ccccc3NC(=O)c3cccc(Cl)c3)cc(=O)n21
InChIInChI=1S/C23H22ClN5O2S/c1-15(2)12-28-14-25-23-26-18(11-21(30)29(23)28)13-32-20-9-4-3-8-19(20)27-22(31)16-6-5-7-17(24)10-16/h3-11,14-15H,12-13H2,1-2H3,(H,27,31)
InChIKeyQXXLXEZGMCYFLQ-UHFFFAOYSA-N
MW467.98 g/mol
LogP4.74
Rot. Bonds7

About 3-chloro-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]benzamide

3-chloro-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]benzamide (PubChem CID 46268497) has the molecular formula C23H22ClN5O2S and a molecular weight of 467.98 g/mol. Its IUPAC name is 3-chloro-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]benzamide
PubChem CID46268497
Molecular FormulaC23H22ClN5O2S
Molecular Weight467.98 g/mol
Exact Mass467.12
IUPAC Name3-chloro-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]benzamide
SMILESCC(C)Cn1cnc2nc(CSc3ccccc3NC(=O)c3cccc(Cl)c3)cc(=O)n21
InChIInChI=1S/C23H22ClN5O2S/c1-15(2)12-28-14-25-23-26-18(11-21(30)29(23)28)13-32-20-9-4-3-8-19(20)27-22(31)16-6-5-7-17(24)10-16/h3-11,14-15H,12-13H2,1-2H3,(H,27,31)
InChIKeyQXXLXEZGMCYFLQ-UHFFFAOYSA-N
XLogP4.74
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.98
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-bromo-N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
CID 46268434
2-(3-methylphenoxy)-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]acetamide
CID 46268482
4-fluoro-N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
CID 46268430
4-methoxy-N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
CID 46268459
3-chloro-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
CID 46336515
3-chloro-N-[2-[(2-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide
CID 46336416
N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]-2-phenoxypropanamide
CID 46268455
2-ethoxy-N-[2-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
CID 46268426
(2R)-2-(4-methylphenoxy)-N-[2-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]propanamide
CID 51660379
2-chloro-N-[2-[(5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide
CID 46336354
3-fluoro-N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide
CID 46336433
4-chloro-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
CID 46336506

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]benzamide?
The IUPAC name of 3-chloro-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]benzamide (CID 46268497) is 3-chloro-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]benzamide?
The canonical SMILES for 3-chloro-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]benzamide is CC(C)Cn1cnc2nc(CSc3ccccc3NC(=O)c3cccc(Cl)c3)cc(=O)n21.
What is the InChIKey of 3-chloro-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]benzamide?
The InChIKey is QXXLXEZGMCYFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2S/c1-15(2)12-28-14-25-23-26-18(11-21(30)29(23)28)13-32-20-9-4-3-8-19(20)27-22(31)16-6-5-7-17(24)10-16/h3-11,14-15H,12-13H2,1-2H3,(H,27,31).
What are the key properties of 3-chloro-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]benzamide?
3-chloro-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]benzamide has a molecular weight of 467.98 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]benzamide is sourced from PubChem (CID 46268497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).