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

C27H26N6O3S — CID 42741847

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

2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 42741847) has the molecular formula C27H26N6O3S and a molecular weight of 514.61 g/mol. Its IUPAC name is 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
• PubChem CID: 42741847
• Molecular Formula: C27H26N6O3S
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.18
• IUPAC Name: 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
• SMILES: O=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
• InChI: InChI=1S/C27H26N6O3S/c34-26(31-17-15-30(16-18-31)22-11-13-24(14-12-22)33(35)36)20-37-27-29-28-25(19-21-7-3-1-4-8-21)32(27)23-9-5-2-6-10-23/h1-14H,15-20H2
• InChIKey: CZDKOKQOVMRIDA-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 97.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?

The IUPAC name of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (CID 42741847) is 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.

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

The canonical SMILES for 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is O=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.

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

The InChIKey is CZDKOKQOVMRIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3S/c34-26(31-17-15-30(16-18-31)22-11-13-24(14-12-22)33(35)36)20-37-27-29-28-25(19-21-7-3-1-4-8-21)32(27)23-9-5-2-6-10-23/h1-14H,15-20H2.

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

2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 514.61 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 42741847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).