1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)methanimine

C27H27N7O2S — CID 23762502

About 1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)methanimine

1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)methanimine (PubChem CID 23762502) has the molecular formula C27H27N7O2S and a molecular weight of 513.63 g/mol. Its IUPAC name is 1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)methanimine.

Molecular Properties

• Compound Name: 1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)methanimine
• PubChem CID: 23762502
• Molecular Formula: C27H27N7O2S
• Molecular Weight: 513.63 g/mol
• Exact Mass: 513.19
• IUPAC Name: 1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)methanimine
• SMILES: O=[N+]([O-])c1cc(C=Nn2cnnc2SCc2ccccc2)ccc1N1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C27H27N7O2S/c35-34(36)26-17-24(18-29-33-21-28-30-27(33)37-20-23-9-5-2-6-10-23)11-12-25(26)32-15-13-31(14-16-32)19-22-7-3-1-4-8-22/h1-12,17-18,21H,13-16,19-20H2
• InChIKey: AFZNGLCCMBDOLQ-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 92.69 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.63
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)methanimine?

The IUPAC name of 1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)methanimine (CID 23762502) is 1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)methanimine.

What is the SMILES notation for 1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)methanimine?

The canonical SMILES for 1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)methanimine is O=[N+]([O-])c1cc(C=Nn2cnnc2SCc2ccccc2)ccc1N1CCN(Cc2ccccc2)CC1.

What is the InChIKey of 1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)methanimine?

The InChIKey is AFZNGLCCMBDOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2S/c35-34(36)26-17-24(18-29-33-21-28-30-27(33)37-20-23-9-5-2-6-10-23)11-12-25(26)32-15-13-31(14-16-32)19-22-7-3-1-4-8-22/h1-12,17-18,21H,13-16,19-20H2.

What are the key properties of 1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)methanimine?

1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)methanimine has a molecular weight of 513.63 g/mol, XLogP of 4.68, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 23762502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).