2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone

C22H15BrN4O3S — CID 3485482

About 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone

2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone (PubChem CID 3485482) has the molecular formula C22H15BrN4O3S and a molecular weight of 495.36 g/mol. Its IUPAC name is 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone.

Molecular Properties

• Compound Name: 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
• PubChem CID: 3485482
• Molecular Formula: C22H15BrN4O3S
• Molecular Weight: 495.36 g/mol
• Exact Mass: 494.00
• IUPAC Name: 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
• SMILES: O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C22H15BrN4O3S/c23-17-9-11-18(12-10-17)26-21(15-5-2-1-3-6-15)24-25-22(26)31-14-20(28)16-7-4-8-19(13-16)27(29)30/h1-13H,14H2
• InChIKey: LROLJJVBSLPBOB-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 90.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.36
LogP ≤ 5	5.58
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 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone?

The IUPAC name of 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone (CID 3485482) is 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone.

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

The canonical SMILES for 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone is O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1.

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

The InChIKey is LROLJJVBSLPBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN4O3S/c23-17-9-11-18(12-10-17)26-21(15-5-2-1-3-6-15)24-25-22(26)31-14-20(28)16-7-4-8-19(13-16)27(29)30/h1-13H,14H2.

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

2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone has a molecular weight of 495.36 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 3485482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).