2-[[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)acetamide

C25H19FN6O5S — CID 46253816

About 2-[[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)acetamide

2-[[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (PubChem CID 46253816) has the molecular formula C25H19FN6O5S and a molecular weight of 534.53 g/mol. Its IUPAC name is 2-[[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
• PubChem CID: 46253816
• Molecular Formula: C25H19FN6O5S
• Molecular Weight: 534.53 g/mol
• Exact Mass: 534.11
• IUPAC Name: 2-[[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
• SMILES: COc1cc2nc(SCC(=O)Nc3ccc(F)cc3)n3nc(-c4ccc([N+](=O)[O-])cc4)nc3c2cc1OC
• InChI: InChI=1S/C25H19FN6O5S/c1-36-20-11-18-19(12-21(20)37-2)28-25(38-13-22(33)27-16-7-5-15(26)6-8-16)31-24(18)29-23(30-31)14-3-9-17(10-4-14)32(34)35/h3-12H,13H2,1-2H3,(H,27,33)
• InChIKey: RMZZWQBGLCGWIB-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 133.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.53
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (CID 46253816) is 2-[[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is COc1cc2nc(SCC(=O)Nc3ccc(F)cc3)n3nc(-c4ccc([N+](=O)[O-])cc4)nc3c2cc1OC.

What is the InChIKey of 2-[[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?

The InChIKey is RMZZWQBGLCGWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN6O5S/c1-36-20-11-18-19(12-21(20)37-2)28-25(38-13-22(33)27-16-7-5-15(26)6-8-16)31-24(18)29-23(30-31)14-3-9-17(10-4-14)32(34)35/h3-12H,13H2,1-2H3,(H,27,33).

What are the key properties of 2-[[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?

2-[[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 534.53 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 46253816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).