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

C22H20ClF3N4O2S — CID 19213052

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

2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 19213052) has the molecular formula C22H20ClF3N4O2S and a molecular weight of 496.94 g/mol. Its IUPAC name is 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 19213052
• Molecular Formula: C22H20ClF3N4O2S
• Molecular Weight: 496.94 g/mol
• Exact Mass: 496.09
• IUPAC Name: 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
• SMILES: C=CCn1c(COc2ccc(Cl)c(C)c2)nnc1SCC(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H20ClF3N4O2S/c1-3-10-30-19(12-32-15-8-9-17(23)14(2)11-15)28-29-21(30)33-13-20(31)27-18-7-5-4-6-16(18)22(24,25)26/h3-9,11H,1,10,12-13H2,2H3,(H,27,31)
• InChIKey: LEEFCZPIQCPUOZ-UHFFFAOYSA-N
• XLogP: 5.75
• 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	496.94
LogP ≤ 5	5.75
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-chloro-3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 19213052) is 2-[[5-[(4-chloro-3-methylphenoxy)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-[(4-chloro-3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is C=CCn1c(COc2ccc(Cl)c(C)c2)nnc1SCC(=O)Nc1ccccc1C(F)(F)F.

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

The InChIKey is LEEFCZPIQCPUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O2S/c1-3-10-30-19(12-32-15-8-9-17(23)14(2)11-15)28-29-21(30)33-13-20(31)27-18-7-5-4-6-16(18)22(24,25)26/h3-9,11H,1,10,12-13H2,2H3,(H,27,31).

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

2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 496.94 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 19213052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).