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

C22H16F3N3OS — CID 4579546

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

4-(2,4-difluorophenyl)-3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazole (PubChem CID 4579546) has the molecular formula C22H16F3N3OS and a molecular weight of 427.45 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 4-(2,4-difluorophenyl)-3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazole
• PubChem CID: 4579546
• Molecular Formula: C22H16F3N3OS
• Molecular Weight: 427.45 g/mol
• Exact Mass: 427.10
• IUPAC Name: 4-(2,4-difluorophenyl)-3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazole
• SMILES: Fc1ccc(-n2c(SCCOc3ccccc3F)nnc2-c2ccccc2)c(F)c1
• InChI: InChI=1S/C22H16F3N3OS/c23-16-10-11-19(18(25)14-16)28-21(15-6-2-1-3-7-15)26-27-22(28)30-13-12-29-20-9-5-4-8-17(20)24/h1-11,14H,12-13H2
• InChIKey: SFYGIJNOHPGBDS-UHFFFAOYSA-N
• XLogP: 5.52
• 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	427.45
LogP ≤ 5	5.52
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 4-(2,4-difluorophenyl)-3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazole?

The IUPAC name of 4-(2,4-difluorophenyl)-3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazole (CID 4579546) is 4-(2,4-difluorophenyl)-3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazole.

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

The canonical SMILES for 4-(2,4-difluorophenyl)-3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazole is Fc1ccc(-n2c(SCCOc3ccccc3F)nnc2-c2ccccc2)c(F)c1.

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

The InChIKey is SFYGIJNOHPGBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3OS/c23-16-10-11-19(18(25)14-16)28-21(15-6-2-1-3-7-15)26-27-22(28)30-13-12-29-20-9-5-4-8-17(20)24/h1-11,14H,12-13H2.

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

4-(2,4-difluorophenyl)-3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazole has a molecular weight of 427.45 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,4-difluorophenyl)-3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 4579546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).