N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-phenoxyacetamide

C25H22FN5O4S — CID 42745864

About N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-phenoxyacetamide

N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-phenoxyacetamide (PubChem CID 42745864) has the molecular formula C25H22FN5O4S and a molecular weight of 507.55 g/mol. Its IUPAC name is N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-phenoxyacetamide
• PubChem CID: 42745864
• Molecular Formula: C25H22FN5O4S
• Molecular Weight: 507.55 g/mol
• Exact Mass: 507.14
• IUPAC Name: N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-phenoxyacetamide
• SMILES: CC(NC(=O)COc1ccccc1)c1nnc(SCc2ccc(F)cc2)n1-c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C25H22FN5O4S/c1-17(27-23(32)15-35-22-5-3-2-4-6-22)24-28-29-25(36-16-18-7-9-19(26)10-8-18)30(24)20-11-13-21(14-12-20)31(33)34/h2-14,17H,15-16H2,1H3,(H,27,32)
• InChIKey: DCIODBHLNSBJNV-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.55
LogP ≤ 5	4.86
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 N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-phenoxyacetamide?

The IUPAC name of N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-phenoxyacetamide (CID 42745864) is N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-phenoxyacetamide.

What is the SMILES notation for N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-phenoxyacetamide?

The canonical SMILES for N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-phenoxyacetamide is CC(NC(=O)COc1ccccc1)c1nnc(SCc2ccc(F)cc2)n1-c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-phenoxyacetamide?

The InChIKey is DCIODBHLNSBJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O4S/c1-17(27-23(32)15-35-22-5-3-2-4-6-22)24-28-29-25(36-16-18-7-9-19(26)10-8-18)30(24)20-11-13-21(14-12-20)31(33)34/h2-14,17H,15-16H2,1H3,(H,27,32).

What are the key properties of N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-phenoxyacetamide?

N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-phenoxyacetamide has a molecular weight of 507.55 g/mol, XLogP of 4.86, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-phenoxyacetamide is sourced from PubChem (CID 42745864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).