1-(4-acetylpiperazin-1-yl)-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one

C25H28N6O4S — CID 42742391

About 1-(4-acetylpiperazin-1-yl)-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one

1-(4-acetylpiperazin-1-yl)-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one (PubChem CID 42742391) has the molecular formula C25H28N6O4S and a molecular weight of 508.60 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one.

Molecular Properties

• Compound Name: 1-(4-acetylpiperazin-1-yl)-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one
• PubChem CID: 42742391
• Molecular Formula: C25H28N6O4S
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.19
• IUPAC Name: 1-(4-acetylpiperazin-1-yl)-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one
• SMILES: CC(=O)N1CCN(C(=O)CCCCSc2nnc(-c3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)CC1
• InChI: InChI=1S/C25H28N6O4S/c1-19(32)28-14-16-29(17-15-28)23(33)9-5-6-18-36-25-27-26-24(30(25)21-7-3-2-4-8-21)20-10-12-22(13-11-20)31(34)35/h2-4,7-8,10-13H,5-6,9,14-18H2,1H3
• InChIKey: QCWMJFKMGUFJEO-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 114.47 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-acetylpiperazin-1-yl)-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one?

The IUPAC name of 1-(4-acetylpiperazin-1-yl)-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one (CID 42742391) is 1-(4-acetylpiperazin-1-yl)-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one.

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

The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one is CC(=O)N1CCN(C(=O)CCCCSc2nnc(-c3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)CC1.

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

The InChIKey is QCWMJFKMGUFJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O4S/c1-19(32)28-14-16-29(17-15-28)23(33)9-5-6-18-36-25-27-26-24(30(25)21-7-3-2-4-8-21)20-10-12-22(13-11-20)31(34)35/h2-4,7-8,10-13H,5-6,9,14-18H2,1H3.

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

1-(4-acetylpiperazin-1-yl)-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one has a molecular weight of 508.60 g/mol, XLogP of 3.80, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-acetylpiperazin-1-yl)-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one is sourced from PubChem (CID 42742391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).