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

C23H23F3N4O2S — CID 17304781

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

2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 17304781) has the molecular formula C23H23F3N4O2S and a molecular weight of 476.52 g/mol. Its IUPAC name is 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 17304781
• Molecular Formula: C23H23F3N4O2S
• Molecular Weight: 476.52 g/mol
• Exact Mass: 476.15
• IUPAC Name: 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
• SMILES: C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H23F3N4O2S/c1-4-12-30-20(13-32-19-11-7-8-15(2)16(19)3)28-29-22(30)33-14-21(31)27-18-10-6-5-9-17(18)23(24,25)26/h4-11H,1,12-14H2,2-3H3,(H,27,31)
• InChIKey: RHQNEQCBADSFOL-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.52
LogP ≤ 5	5.41
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-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 17304781) is 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

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

The canonical SMILES for 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccccc1C(F)(F)F.

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

The InChIKey is RHQNEQCBADSFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O2S/c1-4-12-30-20(13-32-19-11-7-8-15(2)16(19)3)28-29-22(30)33-14-21(31)27-18-10-6-5-9-17(18)23(24,25)26/h4-11H,1,12-14H2,2-3H3,(H,27,31).

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

2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 476.52 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 17304781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).