1-[7-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

C24H23BrCl2N4O2S — CID 135807532

About 1-[7-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[7-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 135807532) has the molecular formula C24H23BrCl2N4O2S and a molecular weight of 582.35 g/mol. Its IUPAC name is 1-[7-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[7-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
• PubChem CID: 135807532
• Molecular Formula: C24H23BrCl2N4O2S
• Molecular Weight: 582.35 g/mol
• Exact Mass: 580.01
• IUPAC Name: 1-[7-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
• SMILES: CCCSc1nc2n(n1)C(c1cc(Br)ccc1OCc1ccc(Cl)cc1Cl)C(C(C)=O)=C(C)N2
• InChI: InChI=1S/C24H23BrCl2N4O2S/c1-4-9-34-24-29-23-28-13(2)21(14(3)32)22(31(23)30-24)18-10-16(25)6-8-20(18)33-12-15-5-7-17(26)11-19(15)27/h5-8,10-11,22H,4,9,12H2,1-3H3,(H,28,29,30)
• InChIKey: UDEZRMUTNYHPMV-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.35
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[7-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 135807532) is 1-[7-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

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

The canonical SMILES for 1-[7-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is CCCSc1nc2n(n1)C(c1cc(Br)ccc1OCc1ccc(Cl)cc1Cl)C(C(C)=O)=C(C)N2.

What is the InChIKey of 1-[7-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?

The InChIKey is UDEZRMUTNYHPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrCl2N4O2S/c1-4-9-34-24-29-23-28-13(2)21(14(3)32)22(31(23)30-24)18-10-16(25)6-8-20(18)33-12-15-5-7-17(26)11-19(15)27/h5-8,10-11,22H,4,9,12H2,1-3H3,(H,28,29,30).

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

1-[7-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 582.35 g/mol, XLogP of 7.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 135807532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).