N-(4-ethoxyphenyl)-2-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide

C24H24F3N5O3S — CID 3959524

About N-(4-ethoxyphenyl)-2-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide

N-(4-ethoxyphenyl)-2-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide (PubChem CID 3959524) has the molecular formula C24H24F3N5O3S and a molecular weight of 519.55 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-ethoxyphenyl)-2-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
• PubChem CID: 3959524
• Molecular Formula: C24H24F3N5O3S
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.16
• IUPAC Name: N-(4-ethoxyphenyl)-2-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
• SMILES: C=CCn1c(CC(=O)Nc2ccc(OCC)cc2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C24H24F3N5O3S/c1-3-12-32-20(14-21(33)28-17-8-10-19(11-9-17)35-4-2)30-31-23(32)36-15-22(34)29-18-7-5-6-16(13-18)24(25,26)27/h3,5-11,13H,1,4,12,14-15H2,2H3,(H,28,33)(H,29,34)
• InChIKey: KJEQFDLOLOEUMH-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide?

The IUPAC name of N-(4-ethoxyphenyl)-2-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide (CID 3959524) is N-(4-ethoxyphenyl)-2-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide.

What is the SMILES notation for N-(4-ethoxyphenyl)-2-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide?

The canonical SMILES for N-(4-ethoxyphenyl)-2-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide is C=CCn1c(CC(=O)Nc2ccc(OCC)cc2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of N-(4-ethoxyphenyl)-2-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide?

The InChIKey is KJEQFDLOLOEUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O3S/c1-3-12-32-20(14-21(33)28-17-8-10-19(11-9-17)35-4-2)30-31-23(32)36-15-22(34)29-18-7-5-6-16(13-18)24(25,26)27/h3,5-11,13H,1,4,12,14-15H2,2H3,(H,28,33)(H,29,34).

What are the key properties of N-(4-ethoxyphenyl)-2-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide?

N-(4-ethoxyphenyl)-2-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide has a molecular weight of 519.55 g/mol, XLogP of 4.79, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxyphenyl)-2-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 3959524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).