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

C26H24N6O3S — CID 2940953

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

2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 2940953) has the molecular formula C26H24N6O3S and a molecular weight of 500.58 g/mol. Its IUPAC name is 2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
• PubChem CID: 2940953
• Molecular Formula: C26H24N6O3S
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.16
• IUPAC Name: 2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
• SMILES: O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)N1CCN(c2ccccc2)CC1
• InChI: InChI=1S/C26H24N6O3S/c33-24(30-17-15-29(16-18-30)21-7-3-1-4-8-21)19-36-26-28-27-25(31(26)22-9-5-2-6-10-22)20-11-13-23(14-12-20)32(34)35/h1-14H,15-19H2
• InChIKey: NPZHVEBXTWDUTC-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 97.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	4.28
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 2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?

The IUPAC name of 2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 2940953) is 2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.

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

The canonical SMILES for 2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)N1CCN(c2ccccc2)CC1.

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

The InChIKey is NPZHVEBXTWDUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O3S/c33-24(30-17-15-29(16-18-30)21-7-3-1-4-8-21)19-36-26-28-27-25(31(26)22-9-5-2-6-10-22)20-11-13-23(14-12-20)32(34)35/h1-14H,15-19H2.

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

2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 500.58 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 2940953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).