1-(4-bromophenyl)-2-[[2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]ethanone

C23H14BrN5O3S — CID 4094407

About 1-(4-bromophenyl)-2-[[2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]ethanone

1-(4-bromophenyl)-2-[[2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]ethanone (PubChem CID 4094407) has the molecular formula C23H14BrN5O3S and a molecular weight of 520.37 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[[2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-2-[[2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]ethanone
• PubChem CID: 4094407
• Molecular Formula: C23H14BrN5O3S
• Molecular Weight: 520.37 g/mol
• Exact Mass: 519.00
• IUPAC Name: 1-(4-bromophenyl)-2-[[2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]ethanone
• SMILES: O=C(CSc1nc2ccccc2c2nc(-c3cccc([N+](=O)[O-])c3)nn12)c1ccc(Br)cc1
• InChI: InChI=1S/C23H14BrN5O3S/c24-16-10-8-14(9-11-16)20(30)13-33-23-25-19-7-2-1-6-18(19)22-26-21(27-28(22)23)15-4-3-5-17(12-15)29(31)32/h1-12H,13H2
• InChIKey: XNTADOCJFSDKMS-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 103.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.37
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
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 1-(4-bromophenyl)-2-[[2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]ethanone?

The IUPAC name of 1-(4-bromophenyl)-2-[[2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]ethanone (CID 4094407) is 1-(4-bromophenyl)-2-[[2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-(4-bromophenyl)-2-[[2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]ethanone?

The canonical SMILES for 1-(4-bromophenyl)-2-[[2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]ethanone is O=C(CSc1nc2ccccc2c2nc(-c3cccc([N+](=O)[O-])c3)nn12)c1ccc(Br)cc1.

What is the InChIKey of 1-(4-bromophenyl)-2-[[2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]ethanone?

The InChIKey is XNTADOCJFSDKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrN5O3S/c24-16-10-8-14(9-11-16)20(30)13-33-23-25-19-7-2-1-6-18(19)22-26-21(27-28(22)23)15-4-3-5-17(12-15)29(31)32/h1-12H,13H2.

What are the key properties of 1-(4-bromophenyl)-2-[[2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]ethanone?

1-(4-bromophenyl)-2-[[2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]ethanone has a molecular weight of 520.37 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)-2-[[2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]ethanone is sourced from PubChem (CID 4094407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).