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

C22H20BrN5O2S — CID 46268434

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

3-bromo-N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide (PubChem CID 46268434) has the molecular formula C22H20BrN5O2S and a molecular weight of 498.41 g/mol. Its IUPAC name is 3-bromo-N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
• PubChem CID: 46268434
• Molecular Formula: C22H20BrN5O2S
• Molecular Weight: 498.41 g/mol
• Exact Mass: 497.05
• IUPAC Name: 3-bromo-N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
• SMILES: CCCn1cnc2nc(CSc3ccccc3NC(=O)c3cccc(Br)c3)cc(=O)n21
• InChI: InChI=1S/C22H20BrN5O2S/c1-2-10-27-14-24-22-25-17(12-20(29)28(22)27)13-31-19-9-4-3-8-18(19)26-21(30)15-6-5-7-16(23)11-15/h3-9,11-12,14H,2,10,13H2,1H3,(H,26,30)
• InChIKey: ABJFROCNSBFWKR-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.41
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide?

The IUPAC name of 3-bromo-N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide (CID 46268434) is 3-bromo-N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide.

What is the SMILES notation for 3-bromo-N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide?

The canonical SMILES for 3-bromo-N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide is CCCn1cnc2nc(CSc3ccccc3NC(=O)c3cccc(Br)c3)cc(=O)n21.

What is the InChIKey of 3-bromo-N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide?

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

What are the key properties of 3-bromo-N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide?

3-bromo-N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide has a molecular weight of 498.41 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[2-[(7-oxo-1-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide is sourced from PubChem (CID 46268434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).