5-[(4-tert-butylphenyl)methylsulfanyl]-2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline

C26H23N5O2S — CID 4094647

About 5-[(4-tert-butylphenyl)methylsulfanyl]-2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline

5-[(4-tert-butylphenyl)methylsulfanyl]-2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline (PubChem CID 4094647) has the molecular formula C26H23N5O2S and a molecular weight of 469.57 g/mol. Its IUPAC name is 5-[(4-tert-butylphenyl)methylsulfanyl]-2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline.

Molecular Properties

• Compound Name: 5-[(4-tert-butylphenyl)methylsulfanyl]-2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline
• PubChem CID: 4094647
• Molecular Formula: C26H23N5O2S
• Molecular Weight: 469.57 g/mol
• Exact Mass: 469.16
• IUPAC Name: 5-[(4-tert-butylphenyl)methylsulfanyl]-2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline
• SMILES: CC(C)(C)c1ccc(CSc2nc3ccccc3c3nc(-c4cccc([N+](=O)[O-])c4)nn23)cc1
• InChI: InChI=1S/C26H23N5O2S/c1-26(2,3)19-13-11-17(12-14-19)16-34-25-27-22-10-5-4-9-21(22)24-28-23(29-30(24)25)18-7-6-8-20(15-18)31(32)33/h4-15H,16H2,1-3H3
• InChIKey: KQKSUOCURJRWBB-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 86.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.57
LogP ≤ 5	6.44
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-[(4-tert-butylphenyl)methylsulfanyl]-2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline?

The IUPAC name of 5-[(4-tert-butylphenyl)methylsulfanyl]-2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline (CID 4094647) is 5-[(4-tert-butylphenyl)methylsulfanyl]-2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline.

What is the SMILES notation for 5-[(4-tert-butylphenyl)methylsulfanyl]-2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline?

The canonical SMILES for 5-[(4-tert-butylphenyl)methylsulfanyl]-2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline is CC(C)(C)c1ccc(CSc2nc3ccccc3c3nc(-c4cccc([N+](=O)[O-])c4)nn23)cc1.

What is the InChIKey of 5-[(4-tert-butylphenyl)methylsulfanyl]-2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline?

The InChIKey is KQKSUOCURJRWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2S/c1-26(2,3)19-13-11-17(12-14-19)16-34-25-27-22-10-5-4-9-21(22)24-28-23(29-30(24)25)18-7-6-8-20(15-18)31(32)33/h4-15H,16H2,1-3H3.

What are the key properties of 5-[(4-tert-butylphenyl)methylsulfanyl]-2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline?

5-[(4-tert-butylphenyl)methylsulfanyl]-2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline has a molecular weight of 469.57 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-tert-butylphenyl)methylsulfanyl]-2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline is sourced from PubChem (CID 4094647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).