2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]ethanone

C23H23ClN6O4S — CID 4006070

About 2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]ethanone

2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]ethanone (PubChem CID 4006070) has the molecular formula C23H23ClN6O4S and a molecular weight of 515.00 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]ethanone
• PubChem CID: 4006070
• Molecular Formula: C23H23ClN6O4S
• Molecular Weight: 515.00 g/mol
• Exact Mass: 514.12
• IUPAC Name: 2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]ethanone
• SMILES: Cc1nnc(SCC(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)C(C)C2)n1-c1cccc(Cl)c1
• InChI: InChI=1S/C23H23ClN6O4S/c1-15-13-27(10-11-28(15)22(32)17-6-8-19(9-7-17)30(33)34)21(31)14-35-23-26-25-16(2)29(23)20-5-3-4-18(24)12-20/h3-9,12,15H,10-11,13-14H2,1-2H3
• InChIKey: LYVLYHWUCSMTHI-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 114.47 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.00
LogP ≤ 5	3.60
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-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]ethanone?

The IUPAC name of 2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]ethanone (CID 4006070) is 2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]ethanone.

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

The canonical SMILES for 2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]ethanone is Cc1nnc(SCC(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)C(C)C2)n1-c1cccc(Cl)c1.

What is the InChIKey of 2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]ethanone?

The InChIKey is LYVLYHWUCSMTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O4S/c1-15-13-27(10-11-28(15)22(32)17-6-8-19(9-7-17)30(33)34)21(31)14-35-23-26-25-16(2)29(23)20-5-3-4-18(24)12-20/h3-9,12,15H,10-11,13-14H2,1-2H3.

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

2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]ethanone has a molecular weight of 515.00 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 4006070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).