5-[(2-fluorophenyl)methylsulfanyl]-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline

C22H14FN5O2S — CID 4276774

About 5-[(2-fluorophenyl)methylsulfanyl]-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline

5-[(2-fluorophenyl)methylsulfanyl]-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline (PubChem CID 4276774) has the molecular formula C22H14FN5O2S and a molecular weight of 431.45 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)methylsulfanyl]-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline.

Molecular Properties

• Compound Name: 5-[(2-fluorophenyl)methylsulfanyl]-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline
• PubChem CID: 4276774
• Molecular Formula: C22H14FN5O2S
• Molecular Weight: 431.45 g/mol
• Exact Mass: 431.09
• IUPAC Name: 5-[(2-fluorophenyl)methylsulfanyl]-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline
• SMILES: O=[N+]([O-])c1ccc(-c2nc3c4ccccc4nc(SCc4ccccc4F)n3n2)cc1
• InChI: InChI=1S/C22H14FN5O2S/c23-18-7-3-1-5-15(18)13-31-22-24-19-8-4-2-6-17(19)21-25-20(26-27(21)22)14-9-11-16(12-10-14)28(29)30/h1-12H,13H2
• InChIKey: QCKLOBTVXGCUIL-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 86.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.45
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
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 5-[(2-fluorophenyl)methylsulfanyl]-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline?

The IUPAC name of 5-[(2-fluorophenyl)methylsulfanyl]-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline (CID 4276774) is 5-[(2-fluorophenyl)methylsulfanyl]-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline.

What is the SMILES notation for 5-[(2-fluorophenyl)methylsulfanyl]-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline?

The canonical SMILES for 5-[(2-fluorophenyl)methylsulfanyl]-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline is O=[N+]([O-])c1ccc(-c2nc3c4ccccc4nc(SCc4ccccc4F)n3n2)cc1.

What is the InChIKey of 5-[(2-fluorophenyl)methylsulfanyl]-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline?

The InChIKey is QCKLOBTVXGCUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FN5O2S/c23-18-7-3-1-5-15(18)13-31-22-24-19-8-4-2-6-17(19)21-25-20(26-27(21)22)14-9-11-16(12-10-14)28(29)30/h1-12H,13H2.

What are the key properties of 5-[(2-fluorophenyl)methylsulfanyl]-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline?

5-[(2-fluorophenyl)methylsulfanyl]-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline has a molecular weight of 431.45 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-fluorophenyl)methylsulfanyl]-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline is sourced from PubChem (CID 4276774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).