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

C23H20FN5O3S2 — CID 42748658

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

N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-thiophen-2-ylacetamide (PubChem CID 42748658) has the molecular formula C23H20FN5O3S2 and a molecular weight of 497.58 g/mol. Its IUPAC name is N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-thiophen-2-ylacetamide
• PubChem CID: 42748658
• Molecular Formula: C23H20FN5O3S2
• Molecular Weight: 497.58 g/mol
• Exact Mass: 497.10
• IUPAC Name: N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-thiophen-2-ylacetamide
• SMILES: CC(NC(=O)Cc1cccs1)c1nnc(SCc2ccc(F)cc2)n1-c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C23H20FN5O3S2/c1-15(25-21(30)13-20-3-2-12-33-20)22-26-27-23(34-14-16-4-6-17(24)7-5-16)28(22)18-8-10-19(11-9-18)29(31)32/h2-12,15H,13-14H2,1H3,(H,25,30)
• InChIKey: GOSQHNFDMHJVJN-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.58
LogP ≤ 5	5.09
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-thiophen-2-ylacetamide?

The IUPAC name of N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-thiophen-2-ylacetamide (CID 42748658) is N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-thiophen-2-ylacetamide.

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

The canonical SMILES for N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-thiophen-2-ylacetamide is CC(NC(=O)Cc1cccs1)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-thiophen-2-ylacetamide?

The InChIKey is GOSQHNFDMHJVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O3S2/c1-15(25-21(30)13-20-3-2-12-33-20)22-26-27-23(34-14-16-4-6-17(24)7-5-16)28(22)18-8-10-19(11-9-18)29(31)32/h2-12,15H,13-14H2,1H3,(H,25,30).

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

N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2-thiophen-2-ylacetamide has a molecular weight of 497.58 g/mol, XLogP of 5.09, 9 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-thiophen-2-ylacetamide is sourced from PubChem (CID 42748658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).