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

C20H20F2N6O3S — CID 4518950

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

2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide (PubChem CID 4518950) has the molecular formula C20H20F2N6O3S and a molecular weight of 462.48 g/mol. Its IUPAC name is 2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide
• PubChem CID: 4518950
• Molecular Formula: C20H20F2N6O3S
• Molecular Weight: 462.48 g/mol
• Exact Mass: 462.13
• IUPAC Name: 2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide
• SMILES: CC(c1nnc(SCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)n1-c1ccc(F)cc1)N(C)C
• InChI: InChI=1S/C20H20F2N6O3S/c1-12(26(2)3)19-24-25-20(27(19)15-7-4-13(21)5-8-15)32-11-18(29)23-14-6-9-16(22)17(10-14)28(30)31/h4-10,12H,11H2,1-3H3,(H,23,29)
• InChIKey: RALGUNYLJVZFLJ-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 106.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.48
LogP ≤ 5	3.81
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 2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide?

The IUPAC name of 2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide (CID 4518950) is 2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide is CC(c1nnc(SCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)n1-c1ccc(F)cc1)N(C)C.

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

The InChIKey is RALGUNYLJVZFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N6O3S/c1-12(26(2)3)19-24-25-20(27(19)15-7-4-13(21)5-8-15)32-11-18(29)23-14-6-9-16(22)17(10-14)28(30)31/h4-10,12H,11H2,1-3H3,(H,23,29).

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

2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide has a molecular weight of 462.48 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide is sourced from PubChem (CID 4518950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).