1-[7-[4-[(3-bromophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

C28H24BrFN4O2S — CID 135792230

About 1-[7-[4-[(3-bromophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[7-[4-[(3-bromophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 135792230) has the molecular formula C28H24BrFN4O2S and a molecular weight of 579.50 g/mol. Its IUPAC name is 1-[7-[4-[(3-bromophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[7-[4-[(3-bromophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
• PubChem CID: 135792230
• Molecular Formula: C28H24BrFN4O2S
• Molecular Weight: 579.50 g/mol
• Exact Mass: 578.08
• IUPAC Name: 1-[7-[4-[(3-bromophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
• SMILES: CC(=O)C1=C(C)Nc2nc(SCc3ccccc3F)nn2C1c1ccc(OCc2cccc(Br)c2)cc1
• InChI: InChI=1S/C28H24BrFN4O2S/c1-17-25(18(2)35)26(20-10-12-23(13-11-20)36-15-19-6-5-8-22(29)14-19)34-27(31-17)32-28(33-34)37-16-21-7-3-4-9-24(21)30/h3-14,26H,15-16H2,1-2H3,(H,31,32,33)
• InChIKey: MWQOATSUPJQOSG-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.50
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[7-[4-[(3-bromophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?

The IUPAC name of 1-[7-[4-[(3-bromophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 135792230) is 1-[7-[4-[(3-bromophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

What is the SMILES notation for 1-[7-[4-[(3-bromophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?

The canonical SMILES for 1-[7-[4-[(3-bromophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)C1=C(C)Nc2nc(SCc3ccccc3F)nn2C1c1ccc(OCc2cccc(Br)c2)cc1.

What is the InChIKey of 1-[7-[4-[(3-bromophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?

The InChIKey is MWQOATSUPJQOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrFN4O2S/c1-17-25(18(2)35)26(20-10-12-23(13-11-20)36-15-19-6-5-8-22(29)14-19)34-27(31-17)32-28(33-34)37-16-21-7-3-4-9-24(21)30/h3-14,26H,15-16H2,1-2H3,(H,31,32,33).

What are the key properties of 1-[7-[4-[(3-bromophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?

1-[7-[4-[(3-bromophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 579.50 g/mol, XLogP of 6.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[4-[(3-bromophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 135792230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).