4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole

C23H16ClF3N4O2S — CID 155525461

About 4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole

4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 155525461) has the molecular formula C23H16ClF3N4O2S and a molecular weight of 504.92 g/mol. Its IUPAC name is 4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

• Compound Name: 4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole
• PubChem CID: 155525461
• Molecular Formula: C23H16ClF3N4O2S
• Molecular Weight: 504.92 g/mol
• Exact Mass: 504.06
• IUPAC Name: 4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole
• SMILES: O=[N+]([O-])c1cc(-c2nnc(SCc3ccc(Cl)cc3)n2Cc2ccccc2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C23H16ClF3N4O2S/c24-19-8-6-16(7-9-19)14-34-22-29-28-21(30(22)13-15-4-2-1-3-5-15)17-10-18(23(25,26)27)12-20(11-17)31(32)33/h1-12H,13-14H2
• InChIKey: KWAVNUQBHZQUIG-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 73.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.92
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole?

The IUPAC name of 4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 155525461) is 4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole.

What is the SMILES notation for 4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole?

The canonical SMILES for 4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole is O=[N+]([O-])c1cc(-c2nnc(SCc3ccc(Cl)cc3)n2Cc2ccccc2)cc(C(F)(F)F)c1.

What is the InChIKey of 4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole?

The InChIKey is KWAVNUQBHZQUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N4O2S/c24-19-8-6-16(7-9-19)14-34-22-29-28-21(30(22)13-15-4-2-1-3-5-15)17-10-18(23(25,26)27)12-20(11-17)31(32)33/h1-12H,13-14H2.

What are the key properties of 4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole?

4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 504.92 g/mol, XLogP of 6.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 155525461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).