2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C22H21F3N4O2S — CID 3824255

About 2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 3824255) has the molecular formula C22H21F3N4O2S and a molecular weight of 462.50 g/mol. Its IUPAC name is 2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 3824255
• Molecular Formula: C22H21F3N4O2S
• Molecular Weight: 462.50 g/mol
• Exact Mass: 462.13
• IUPAC Name: 2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C22H21F3N4O2S/c1-3-11-29-19(13-31-18-9-7-15(2)8-10-18)27-28-21(29)32-14-20(30)26-17-6-4-5-16(12-17)22(23,24)25/h3-10,12H,1,11,13-14H2,2H3,(H,26,30)
• InChIKey: OFWQYMSYQXQDNG-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.50
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 3824255) is 2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is OFWQYMSYQXQDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2S/c1-3-11-29-19(13-31-18-9-7-15(2)8-10-18)27-28-21(29)32-14-20(30)26-17-6-4-5-16(12-17)22(23,24)25/h3-10,12H,1,11,13-14H2,2H3,(H,26,30).

What are the key properties of 2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?

2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 462.50 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3824255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).