2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide

C23H25F3N4O3S — CID 43884202

About 2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide

2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 43884202) has the molecular formula C23H25F3N4O3S and a molecular weight of 494.54 g/mol. Its IUPAC name is 2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
• PubChem CID: 43884202
• Molecular Formula: C23H25F3N4O3S
• Molecular Weight: 494.54 g/mol
• Exact Mass: 494.16
• IUPAC Name: 2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
• SMILES: COc1ccc(OC(C)c2nnc(SCC(=O)Nc3ccc(F)c(F)c3F)n2CC(C)C)cc1
• InChI: InChI=1S/C23H25F3N4O3S/c1-13(2)11-30-22(14(3)33-16-7-5-15(32-4)6-8-16)28-29-23(30)34-12-19(31)27-18-10-9-17(24)20(25)21(18)26/h5-10,13-14H,11-12H2,1-4H3,(H,27,31)
• InChIKey: VIVWSHHQBSWSOH-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.54
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide?

The IUPAC name of 2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide (CID 43884202) is 2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide.

What is the SMILES notation for 2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide?

The canonical SMILES for 2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide is COc1ccc(OC(C)c2nnc(SCC(=O)Nc3ccc(F)c(F)c3F)n2CC(C)C)cc1.

What is the InChIKey of 2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide?

The InChIKey is VIVWSHHQBSWSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O3S/c1-13(2)11-30-22(14(3)33-16-7-5-15(32-4)6-8-16)28-29-23(30)34-12-19(31)27-18-10-9-17(24)20(25)21(18)26/h5-10,13-14H,11-12H2,1-4H3,(H,27,31).

What are the key properties of 2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide?

2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 494.54 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 43884202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).