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

C22H20ClF3N4O2S — CID 21164520

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

N-(5-chloro-2-methylphenyl)-2-[[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 21164520) has the molecular formula C22H20ClF3N4O2S and a molecular weight of 496.94 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-methylphenyl)-2-[[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 21164520
• Molecular Formula: C22H20ClF3N4O2S
• Molecular Weight: 496.94 g/mol
• Exact Mass: 496.09
• IUPAC Name: N-(5-chloro-2-methylphenyl)-2-[[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(COc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1cc(Cl)ccc1C
• InChI: InChI=1S/C22H20ClF3N4O2S/c1-3-9-30-19(12-32-17-6-4-5-15(10-17)22(24,25)26)28-29-21(30)33-13-20(31)27-18-11-16(23)8-7-14(18)2/h3-8,10-11H,1,9,12-13H2,2H3,(H,27,31)
• InChIKey: OLIZVIHWWJOSSV-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 N-(5-chloro-2-methylphenyl)-2-[[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 21164520) is N-(5-chloro-2-methylphenyl)-2-[[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(COc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1cc(Cl)ccc1C.

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

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

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

N-(5-chloro-2-methylphenyl)-2-[[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]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 N-(5-chloro-2-methylphenyl)-2-[[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 21164520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).