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

C28H27ClN6O3S — CID 42742441

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

1-[4-(2-chlorophenyl)piperazin-1-yl]-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (PubChem CID 42742441) has the molecular formula C28H27ClN6O3S and a molecular weight of 563.08 g/mol. Its IUPAC name is 1-[4-(2-chlorophenyl)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-chlorophenyl)piperazin-1-yl]-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
• PubChem CID: 42742441
• Molecular Formula: C28H27ClN6O3S
• Molecular Weight: 563.08 g/mol
• Exact Mass: 562.16
• IUPAC Name: 1-[4-(2-chlorophenyl)piperazin-1-yl]-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
• SMILES: O=C(CCCSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)N1CCN(c2ccccc2Cl)CC1
• InChI: InChI=1S/C28H27ClN6O3S/c29-24-9-4-5-10-25(24)32-16-18-33(19-17-32)26(36)11-6-20-39-28-31-30-27(34(28)22-7-2-1-3-8-22)21-12-14-23(15-13-21)35(37)38/h1-5,7-10,12-15H,6,11,16-20H2
• InChIKey: RBVQFXSBZHNIKC-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 97.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.08
LogP ≤ 5	5.72
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-(2-chlorophenyl)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-chlorophenyl)piperazin-1-yl]-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (CID 42742441) is 1-[4-(2-chlorophenyl)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-chlorophenyl)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-chlorophenyl)piperazin-1-yl]-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is O=C(CCCSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)N1CCN(c2ccccc2Cl)CC1.

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

The InChIKey is RBVQFXSBZHNIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O3S/c29-24-9-4-5-10-25(24)32-16-18-33(19-17-32)26(36)11-6-20-39-28-31-30-27(34(28)22-7-2-1-3-8-22)21-12-14-23(15-13-21)35(37)38/h1-5,7-10,12-15H,6,11,16-20H2.

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

1-[4-(2-chlorophenyl)piperazin-1-yl]-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one has a molecular weight of 563.08 g/mol, XLogP of 5.72, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2-chlorophenyl)piperazin-1-yl]-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is sourced from PubChem (CID 42742441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).