3-[2-(3-bromophenoxy)ethylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole

C22H16BrF2N3OS — CID 2469543

About 3-[2-(3-bromophenoxy)ethylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole

3-[2-(3-bromophenoxy)ethylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole (PubChem CID 2469543) has the molecular formula C22H16BrF2N3OS and a molecular weight of 488.36 g/mol. Its IUPAC name is 3-[2-(3-bromophenoxy)ethylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-[2-(3-bromophenoxy)ethylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole
• PubChem CID: 2469543
• Molecular Formula: C22H16BrF2N3OS
• Molecular Weight: 488.36 g/mol
• Exact Mass: 487.02
• IUPAC Name: 3-[2-(3-bromophenoxy)ethylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole
• SMILES: Fc1ccc(-n2c(SCCOc3cccc(Br)c3)nnc2-c2ccccc2)c(F)c1
• InChI: InChI=1S/C22H16BrF2N3OS/c23-16-7-4-8-18(13-16)29-11-12-30-22-27-26-21(15-5-2-1-3-6-15)28(22)20-10-9-17(24)14-19(20)25/h1-10,13-14H,11-12H2
• InChIKey: PEHSJEKIPLOKOK-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 39.94 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.36
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromophenoxy)ethylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole?

The IUPAC name of 3-[2-(3-bromophenoxy)ethylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole (CID 2469543) is 3-[2-(3-bromophenoxy)ethylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole.

What is the SMILES notation for 3-[2-(3-bromophenoxy)ethylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole?

The canonical SMILES for 3-[2-(3-bromophenoxy)ethylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole is Fc1ccc(-n2c(SCCOc3cccc(Br)c3)nnc2-c2ccccc2)c(F)c1.

What is the InChIKey of 3-[2-(3-bromophenoxy)ethylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole?

The InChIKey is PEHSJEKIPLOKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrF2N3OS/c23-16-7-4-8-18(13-16)29-11-12-30-22-27-26-21(15-5-2-1-3-6-15)28(22)20-10-9-17(24)14-19(20)25/h1-10,13-14H,11-12H2.

What are the key properties of 3-[2-(3-bromophenoxy)ethylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole?

3-[2-(3-bromophenoxy)ethylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole has a molecular weight of 488.36 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-bromophenoxy)ethylsulfanyl]-4-(2,4-difluorophenyl)-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 2469543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).