3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole

C24H22ClN3O3S2 — CID 23408015

About 3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole

3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole (PubChem CID 23408015) has the molecular formula C24H22ClN3O3S2 and a molecular weight of 500.05 g/mol. Its IUPAC name is 3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole
• PubChem CID: 23408015
• Molecular Formula: C24H22ClN3O3S2
• Molecular Weight: 500.05 g/mol
• Exact Mass: 499.08
• IUPAC Name: 3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole
• SMILES: Cc1ccc(S(=O)(=O)Cc2nnc(SCCOc3ccccc3Cl)n2-c2ccccc2)cc1
• InChI: InChI=1S/C24H22ClN3O3S2/c1-18-11-13-20(14-12-18)33(29,30)17-23-26-27-24(28(23)19-7-3-2-4-8-19)32-16-15-31-22-10-6-5-9-21(22)25/h2-14H,15-17H2,1H3
• InChIKey: CPKREUSRVCXIDS-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 74.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.05
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole (CID 23408015) is 3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole.

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

The canonical SMILES for 3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole is Cc1ccc(S(=O)(=O)Cc2nnc(SCCOc3ccccc3Cl)n2-c2ccccc2)cc1.

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

The InChIKey is CPKREUSRVCXIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3S2/c1-18-11-13-20(14-12-18)33(29,30)17-23-26-27-24(28(23)19-7-3-2-4-8-19)32-16-15-31-22-10-6-5-9-21(22)25/h2-14H,15-17H2,1H3.

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

3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole has a molecular weight of 500.05 g/mol, XLogP of 5.37, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 23408015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).