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

C23H18FN5O3S — CID 41409374

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

2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide (PubChem CID 41409374) has the molecular formula C23H18FN5O3S and a molecular weight of 463.49 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
• PubChem CID: 41409374
• Molecular Formula: C23H18FN5O3S
• Molecular Weight: 463.49 g/mol
• Exact Mass: 463.11
• IUPAC Name: 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
• SMILES: Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C23H18FN5O3S/c1-15-7-12-19(20(13-15)29(31)32)25-21(30)14-33-23-27-26-22(16-5-3-2-4-6-16)28(23)18-10-8-17(24)9-11-18/h2-13H,14H2,1H3,(H,25,30)
• InChIKey: BZJASSKMPJORAB-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.49
LogP ≤ 5	5.02
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 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide?

The IUPAC name of 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide (CID 41409374) is 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide is Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)c([N+](=O)[O-])c1.

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

The InChIKey is BZJASSKMPJORAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O3S/c1-15-7-12-19(20(13-15)29(31)32)25-21(30)14-33-23-27-26-22(16-5-3-2-4-6-16)28(23)18-10-8-17(24)9-11-18/h2-13H,14H2,1H3,(H,25,30).

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

2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide has a molecular weight of 463.49 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide is sourced from PubChem (CID 41409374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).