N-(4-ethylphenyl)-2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide

C25H20N6O3S — CID 4670337

About N-(4-ethylphenyl)-2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide

N-(4-ethylphenyl)-2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide (PubChem CID 4670337) has the molecular formula C25H20N6O3S and a molecular weight of 484.54 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-ethylphenyl)-2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide
• PubChem CID: 4670337
• Molecular Formula: C25H20N6O3S
• Molecular Weight: 484.54 g/mol
• Exact Mass: 484.13
• IUPAC Name: N-(4-ethylphenyl)-2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide
• SMILES: CCc1ccc(NC(=O)CSc2nc3ccccc3c3nc(-c4ccc([N+](=O)[O-])cc4)nn23)cc1
• InChI: InChI=1S/C25H20N6O3S/c1-2-16-7-11-18(12-8-16)26-22(32)15-35-25-27-21-6-4-3-5-20(21)24-28-23(29-30(24)25)17-9-13-19(14-10-17)31(33)34/h3-14H,2,15H2,1H3,(H,26,32)
• InChIKey: FVHHPVQVBDCZLR-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 115.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.54
LogP ≤ 5	5.15
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-(4-ethylphenyl)-2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-ethylphenyl)-2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide (CID 4670337) is N-(4-ethylphenyl)-2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(4-ethylphenyl)-2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide is CCc1ccc(NC(=O)CSc2nc3ccccc3c3nc(-c4ccc([N+](=O)[O-])cc4)nn23)cc1.

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

The InChIKey is FVHHPVQVBDCZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O3S/c1-2-16-7-11-18(12-8-16)26-22(32)15-35-25-27-21-6-4-3-5-20(21)24-28-23(29-30(24)25)17-9-13-19(14-10-17)31(33)34/h3-14H,2,15H2,1H3,(H,26,32).

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

N-(4-ethylphenyl)-2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide has a molecular weight of 484.54 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethylphenyl)-2-[[2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 4670337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).