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

C23H22ClN5O2S — CID 46268473

IUPAC2-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)c3ccccc3Cl)cc(=O)n21
InChIInChI=1S/C23H22ClN5O2S/c1-15(2)12-28-14-25-23-26-16(11-21(30)29(23)28)13-32-20-10-6-5-9-19(20)27-22(31)17-7-3-4-8-18(17)24/h3-11,14-15H,12-13H2,1-2H3,(H,27,31)
InChIKeyFAAPCSAJHMCFKL-UHFFFAOYSA-N
MW467.98 g/mol
LogP4.74
Rot. Bonds7

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

2-chloro-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]benzamide (PubChem CID 46268473) has the molecular formula C23H22ClN5O2S and a molecular weight of 467.98 g/mol. Its IUPAC name is 2-chloro-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]benzamide
PubChem CID46268473
Molecular FormulaC23H22ClN5O2S
Molecular Weight467.98 g/mol
Exact Mass467.12
IUPAC Name2-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)c3ccccc3Cl)cc(=O)n21
InChIInChI=1S/C23H22ClN5O2S/c1-15(2)12-28-14-25-23-26-16(11-21(30)29(23)28)13-32-20-10-6-5-9-19(20)27-22(31)17-7-3-4-8-18(17)24/h3-11,14-15H,12-13H2,1-2H3,(H,27,31)
InChIKeyFAAPCSAJHMCFKL-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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Frequently Asked Questions

What is the IUPAC name of 2-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 2-chloro-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]benzamide (CID 46268473) is 2-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 2-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 2-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)c3ccccc3Cl)cc(=O)n21.
What is the InChIKey of 2-chloro-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]benzamide?
The InChIKey is FAAPCSAJHMCFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2S/c1-15(2)12-28-14-25-23-26-16(11-21(30)29(23)28)13-32-20-10-6-5-9-19(20)27-22(31)17-7-3-4-8-18(17)24/h3-11,14-15H,12-13H2,1-2H3,(H,27,31).
What are the key properties of 2-chloro-N-[2-[[1-(2-methylpropyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methylsulfanyl]phenyl]benzamide?
2-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 2-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 46268473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).