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

C22H20BrN5O2S — CID 46268543

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

4-bromo-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide (PubChem CID 46268543) has the molecular formula C22H20BrN5O2S and a molecular weight of 498.41 g/mol. Its IUPAC name is 4-bromo-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
• PubChem CID: 46268543
• Molecular Formula: C22H20BrN5O2S
• Molecular Weight: 498.41 g/mol
• Exact Mass: 497.05
• IUPAC Name: 4-bromo-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
• SMILES: CC(C)n1cnc2nc(CSc3ccc(NC(=O)c4ccc(Br)cc4)cc3)cc(=O)n21
• InChI: InChI=1S/C22H20BrN5O2S/c1-14(2)27-13-24-22-26-18(11-20(29)28(22)27)12-31-19-9-7-17(8-10-19)25-21(30)15-3-5-16(23)6-4-15/h3-11,13-14H,12H2,1-2H3,(H,25,30)
• InChIKey: BZSBZNZTKSXDDJ-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.41
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide?

The IUPAC name of 4-bromo-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide (CID 46268543) is 4-bromo-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide.

What is the SMILES notation for 4-bromo-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide?

The canonical SMILES for 4-bromo-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide is CC(C)n1cnc2nc(CSc3ccc(NC(=O)c4ccc(Br)cc4)cc3)cc(=O)n21.

What is the InChIKey of 4-bromo-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide?

The InChIKey is BZSBZNZTKSXDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN5O2S/c1-14(2)27-13-24-22-26-18(11-20(29)28(22)27)12-31-19-9-7-17(8-10-19)25-21(30)15-3-5-16(23)6-4-15/h3-11,13-14H,12H2,1-2H3,(H,25,30).

What are the key properties of 4-bromo-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide?

4-bromo-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide has a molecular weight of 498.41 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[4-[(7-oxo-1-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide is sourced from PubChem (CID 46268543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).