4-methyl-3-nitro-N-[[5-phenacylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide

C26H20F3N5O4S — CID 15993656

About 4-methyl-3-nitro-N-[[5-phenacylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide

4-methyl-3-nitro-N-[[5-phenacylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 15993656) has the molecular formula C26H20F3N5O4S and a molecular weight of 555.54 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-[[5-phenacylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-3-nitro-N-[[5-phenacylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
• PubChem CID: 15993656
• Molecular Formula: C26H20F3N5O4S
• Molecular Weight: 555.54 g/mol
• Exact Mass: 555.12
• IUPAC Name: 4-methyl-3-nitro-N-[[5-phenacylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
• SMILES: Cc1ccc(C(=O)NCc2nnc(SCC(=O)c3ccccc3)n2-c2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C26H20F3N5O4S/c1-16-10-11-18(12-21(16)34(37)38)24(36)30-14-23-31-32-25(39-15-22(35)17-6-3-2-4-7-17)33(23)20-9-5-8-19(13-20)26(27,28)29/h2-13H,14-15H2,1H3,(H,30,36)
• InChIKey: GLLUPKTWWBUMHV-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 120.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.54
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-[[5-phenacylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide?

The IUPAC name of 4-methyl-3-nitro-N-[[5-phenacylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide (CID 15993656) is 4-methyl-3-nitro-N-[[5-phenacylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide.

What is the SMILES notation for 4-methyl-3-nitro-N-[[5-phenacylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide?

The canonical SMILES for 4-methyl-3-nitro-N-[[5-phenacylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide is Cc1ccc(C(=O)NCc2nnc(SCC(=O)c3ccccc3)n2-c2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-].

What is the InChIKey of 4-methyl-3-nitro-N-[[5-phenacylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide?

The InChIKey is GLLUPKTWWBUMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O4S/c1-16-10-11-18(12-21(16)34(37)38)24(36)30-14-23-31-32-25(39-15-22(35)17-6-3-2-4-7-17)33(23)20-9-5-8-19(13-20)26(27,28)29/h2-13H,14-15H2,1H3,(H,30,36).

What are the key properties of 4-methyl-3-nitro-N-[[5-phenacylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide?

4-methyl-3-nitro-N-[[5-phenacylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 555.54 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-3-nitro-N-[[5-phenacylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 15993656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).