1-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one

C30H32N6O4S — CID 42742442

About 1-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one

1-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (PubChem CID 42742442) has the molecular formula C30H32N6O4S and a molecular weight of 572.69 g/mol. Its IUPAC name is 1-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.

Molecular Properties

• Compound Name: 1-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
• PubChem CID: 42742442
• Molecular Formula: C30H32N6O4S
• Molecular Weight: 572.69 g/mol
• Exact Mass: 572.22
• IUPAC Name: 1-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
• SMILES: CCOc1ccccc1N1CCN(C(=O)CCCSc2nnc(-c3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)CC1
• InChI: InChI=1S/C30H32N6O4S/c1-2-40-27-12-7-6-11-26(27)33-18-20-34(21-19-33)28(37)13-8-22-41-30-32-31-29(35(30)24-9-4-3-5-10-24)23-14-16-25(17-15-23)36(38)39/h3-7,9-12,14-17H,2,8,13,18-22H2,1H3
• InChIKey: FDKGKLXSQBSTFW-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 106.63 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.69
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-ethoxyphenyl)piperazin-1-yl]-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

The IUPAC name of 1-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (CID 42742442) is 1-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.

What is the SMILES notation for 1-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

The canonical SMILES for 1-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is CCOc1ccccc1N1CCN(C(=O)CCCSc2nnc(-c3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)CC1.

What is the InChIKey of 1-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

The InChIKey is FDKGKLXSQBSTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O4S/c1-2-40-27-12-7-6-11-26(27)33-18-20-34(21-19-33)28(37)13-8-22-41-30-32-31-29(35(30)24-9-4-3-5-10-24)23-14-16-25(17-15-23)36(38)39/h3-7,9-12,14-17H,2,8,13,18-22H2,1H3.

What are the key properties of 1-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

1-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one has a molecular weight of 572.69 g/mol, XLogP of 5.46, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is sourced from PubChem (CID 42742442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).