N-(4-fluoro-3-nitrophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H15F2N5O3S — CID 41282069

About N-(4-fluoro-3-nitrophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-fluoro-3-nitrophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 41282069) has the molecular formula C22H15F2N5O3S and a molecular weight of 467.46 g/mol. Its IUPAC name is N-(4-fluoro-3-nitrophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-fluoro-3-nitrophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 41282069
• Molecular Formula: C22H15F2N5O3S
• Molecular Weight: 467.46 g/mol
• Exact Mass: 467.09
• IUPAC Name: N-(4-fluoro-3-nitrophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)Nc1ccc(F)c([N+](=O)[O-])c1
• InChI: InChI=1S/C22H15F2N5O3S/c23-15-8-6-14(7-9-15)21-26-27-22(28(21)17-4-2-1-3-5-17)33-13-20(30)25-16-10-11-18(24)19(12-16)29(31)32/h1-12H,13H2,(H,25,30)
• InChIKey: FLMIFNHXXGPGOJ-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.46
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 N-(4-fluoro-3-nitrophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-fluoro-3-nitrophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 41282069) is N-(4-fluoro-3-nitrophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(4-fluoro-3-nitrophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(4-fluoro-3-nitrophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)Nc1ccc(F)c([N+](=O)[O-])c1.

What is the InChIKey of N-(4-fluoro-3-nitrophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is FLMIFNHXXGPGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N5O3S/c23-15-8-6-14(7-9-15)21-26-27-22(28(21)17-4-2-1-3-5-17)33-13-20(30)25-16-10-11-18(24)19(12-16)29(31)32/h1-12H,13H2,(H,25,30).

What are the key properties of N-(4-fluoro-3-nitrophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(4-fluoro-3-nitrophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 467.46 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluoro-3-nitrophenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 41282069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).