5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]pentan-1-one

C33H36N6O4S — CID 5182894

About 5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]pentan-1-one

5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]pentan-1-one (PubChem CID 5182894) has the molecular formula C33H36N6O4S and a molecular weight of 612.76 g/mol. Its IUPAC name is 5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]pentan-1-one.

Molecular Properties

• Compound Name: 5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]pentan-1-one
• PubChem CID: 5182894
• Molecular Formula: C33H36N6O4S
• Molecular Weight: 612.76 g/mol
• Exact Mass: 612.25
• IUPAC Name: 5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]pentan-1-one
• SMILES: Cc1ccc(-n2c(Cc3ccccc3)nnc2SCCCCC(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)C(C)C2)cc1
• InChI: InChI=1S/C33H36N6O4S/c1-24-11-15-28(16-12-24)38-30(22-26-8-4-3-5-9-26)34-35-33(38)44-21-7-6-10-31(40)36-19-20-37(25(2)23-36)32(41)27-13-17-29(18-14-27)39(42)43/h3-5,8-9,11-18,25H,6-7,10,19-23H2,1-2H3
• InChIKey: UBASENNRIBRVRE-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 114.47 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.76
LogP ≤ 5	5.71
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 5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]pentan-1-one?

The IUPAC name of 5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]pentan-1-one (CID 5182894) is 5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]pentan-1-one.

What is the SMILES notation for 5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]pentan-1-one?

The canonical SMILES for 5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]pentan-1-one is Cc1ccc(-n2c(Cc3ccccc3)nnc2SCCCCC(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)C(C)C2)cc1.

What is the InChIKey of 5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]pentan-1-one?

The InChIKey is UBASENNRIBRVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O4S/c1-24-11-15-28(16-12-24)38-30(22-26-8-4-3-5-9-26)34-35-33(38)44-21-7-6-10-31(40)36-19-20-37(25(2)23-36)32(41)27-13-17-29(18-14-27)39(42)43/h3-5,8-9,11-18,25H,6-7,10,19-23H2,1-2H3.

What are the key properties of 5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]pentan-1-one?

5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]pentan-1-one has a molecular weight of 612.76 g/mol, XLogP of 5.71, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 5182894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).