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

C29H28N6O5S — CID 4592200

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

2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]ethanone (PubChem CID 4592200) has the molecular formula C29H28N6O5S and a molecular weight of 572.65 g/mol. Its IUPAC name is 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]ethanone
• PubChem CID: 4592200
• Molecular Formula: C29H28N6O5S
• Molecular Weight: 572.65 g/mol
• Exact Mass: 572.18
• IUPAC Name: 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]ethanone
• SMILES: COc1cccc(-c2nnc(SCC(=O)N3CCN(C(=O)c4cccc([N+](=O)[O-])c4)C(C)C3)n2-c2ccccc2)c1
• InChI: InChI=1S/C29H28N6O5S/c1-20-18-32(14-15-33(20)28(37)22-9-6-12-24(16-22)35(38)39)26(36)19-41-29-31-30-27(21-8-7-13-25(17-21)40-2)34(29)23-10-4-3-5-11-23/h3-13,16-17,20H,14-15,18-19H2,1-2H3
• InChIKey: RLENPTUQGBNHCH-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 123.70 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.65
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]ethanone (CID 4592200) is 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]ethanone.

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

The canonical SMILES for 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]ethanone is COc1cccc(-c2nnc(SCC(=O)N3CCN(C(=O)c4cccc([N+](=O)[O-])c4)C(C)C3)n2-c2ccccc2)c1.

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

The InChIKey is RLENPTUQGBNHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O5S/c1-20-18-32(14-15-33(20)28(37)22-9-6-12-24(16-22)35(38)39)26(36)19-41-29-31-30-27(21-8-7-13-25(17-21)40-2)34(29)23-10-4-3-5-11-23/h3-13,16-17,20H,14-15,18-19H2,1-2H3.

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

2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]ethanone has a molecular weight of 572.65 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 4592200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).