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

C25H26F3N5O3S — CID 3579061

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

2-(4-methoxyphenyl)-N-[1-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]acetamide (PubChem CID 3579061) has the molecular formula C25H26F3N5O3S and a molecular weight of 533.58 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-[1-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-methoxyphenyl)-N-[1-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]acetamide
• PubChem CID: 3579061
• Molecular Formula: C25H26F3N5O3S
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.17
• IUPAC Name: 2-(4-methoxyphenyl)-N-[1-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1C(C)NC(=O)Cc1ccc(OC)cc1
• InChI: InChI=1S/C25H26F3N5O3S/c1-4-12-33-23(16(2)29-21(34)13-17-8-10-20(36-3)11-9-17)31-32-24(33)37-15-22(35)30-19-7-5-6-18(14-19)25(26,27)28/h4-11,14,16H,1,12-13,15H2,2-3H3,(H,29,34)(H,30,35)
• InChIKey: SOILPGLGRHODEJ-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	4.64
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 2-(4-methoxyphenyl)-N-[1-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]acetamide?

The IUPAC name of 2-(4-methoxyphenyl)-N-[1-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]acetamide (CID 3579061) is 2-(4-methoxyphenyl)-N-[1-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]acetamide.

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

The canonical SMILES for 2-(4-methoxyphenyl)-N-[1-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]acetamide is C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1C(C)NC(=O)Cc1ccc(OC)cc1.

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

The InChIKey is SOILPGLGRHODEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O3S/c1-4-12-33-23(16(2)29-21(34)13-17-8-10-20(36-3)11-9-17)31-32-24(33)37-15-22(35)30-19-7-5-6-18(14-19)25(26,27)28/h4-11,14,16H,1,12-13,15H2,2-3H3,(H,29,34)(H,30,35).

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

2-(4-methoxyphenyl)-N-[1-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]acetamide has a molecular weight of 533.58 g/mol, XLogP of 4.64, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxyphenyl)-N-[1-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]acetamide is sourced from PubChem (CID 3579061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).