3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazole

C26H27N3O3S — CID 2436171

About 3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazole

3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazole (PubChem CID 2436171) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazole
• PubChem CID: 2436171
• Molecular Formula: C26H27N3O3S
• Molecular Weight: 461.59 g/mol
• Exact Mass: 461.18
• IUPAC Name: 3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazole
• SMILES: COc1ccc(OCCSc2nnc(-c3ccc(OC)cc3)n2CCc2ccccc2)cc1
• InChI: InChI=1S/C26H27N3O3S/c1-30-22-10-8-21(9-11-22)25-27-28-26(29(25)17-16-20-6-4-3-5-7-20)33-19-18-32-24-14-12-23(31-2)13-15-24/h3-15H,16-19H2,1-2H3
• InChIKey: SVEAIRBQRJQAJO-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 58.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.59
LogP ≤ 5	5.38
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-(4-methoxyphenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazole?

The IUPAC name of 3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazole (CID 2436171) is 3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazole.

What is the SMILES notation for 3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazole?

The canonical SMILES for 3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazole is COc1ccc(OCCSc2nnc(-c3ccc(OC)cc3)n2CCc2ccccc2)cc1.

What is the InChIKey of 3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazole?

The InChIKey is SVEAIRBQRJQAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-30-22-10-8-21(9-11-22)25-27-28-26(29(25)17-16-20-6-4-3-5-7-20)33-19-18-32-24-14-12-23(31-2)13-15-24/h3-15H,16-19H2,1-2H3.

What are the key properties of 3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazole?

3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazole has a molecular weight of 461.59 g/mol, XLogP of 5.38, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazole is sourced from PubChem (CID 2436171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).