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

C21H18F4N4O2S — CID 21164486

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

N-(4-fluorophenyl)-2-[[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 21164486) has the molecular formula C21H18F4N4O2S and a molecular weight of 466.46 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-2-[[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 21164486
• Molecular Formula: C21H18F4N4O2S
• Molecular Weight: 466.46 g/mol
• Exact Mass: 466.11
• IUPAC Name: N-(4-fluorophenyl)-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)Nc1ccc(F)cc1
• InChI: InChI=1S/C21H18F4N4O2S/c1-2-10-29-18(12-31-17-5-3-4-14(11-17)21(23,24)25)27-28-20(29)32-13-19(30)26-16-8-6-15(22)7-9-16/h2-9,11H,1,10,12-13H2,(H,26,30)
• InChIKey: KUHWTJMMKLKXNB-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.46
LogP ≤ 5	4.93
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-(4-fluorophenyl)-2-[[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-fluorophenyl)-2-[[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 21164486) is N-(4-fluorophenyl)-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-(4-fluorophenyl)-2-[[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(4-fluorophenyl)-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)Nc1ccc(F)cc1.

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

The InChIKey is KUHWTJMMKLKXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N4O2S/c1-2-10-29-18(12-31-17-5-3-4-14(11-17)21(23,24)25)27-28-20(29)32-13-19(30)26-16-8-6-15(22)7-9-16/h2-9,11H,1,10,12-13H2,(H,26,30).

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

N-(4-fluorophenyl)-2-[[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 466.46 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-2-[[4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 21164486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).