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

C29H27ClN6O5S — CID 4018662

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

1-[4-(2-chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 4018662) has the molecular formula C29H27ClN6O5S and a molecular weight of 607.09 g/mol. Its IUPAC name is 1-[4-(2-chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(2-chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 4018662
• Molecular Formula: C29H27ClN6O5S
• Molecular Weight: 607.09 g/mol
• Exact Mass: 606.15
• IUPAC Name: 1-[4-(2-chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: COc1cccc(-c2nnc(SCC(=O)N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4Cl)C(C)C3)n2-c2ccccc2)c1
• InChI: InChI=1S/C29H27ClN6O5S/c1-19-17-33(13-14-34(19)28(38)24-12-11-22(36(39)40)16-25(24)30)26(37)18-42-29-32-31-27(20-7-6-10-23(15-20)41-2)35(29)21-8-4-3-5-9-21/h3-12,15-16,19H,13-14,17-18H2,1-2H3
• InChIKey: PYKZWNHJBCINOP-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 123.70 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.09
LogP ≤ 5	4.97
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 1-[4-(2-chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The IUPAC name of 1-[4-(2-chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 4018662) is 1-[4-(2-chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

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

The canonical SMILES for 1-[4-(2-chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1cccc(-c2nnc(SCC(=O)N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4Cl)C(C)C3)n2-c2ccccc2)c1.

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

The InChIKey is PYKZWNHJBCINOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN6O5S/c1-19-17-33(13-14-34(19)28(38)24-12-11-22(36(39)40)16-25(24)30)26(37)18-42-29-32-31-27(20-7-6-10-23(15-20)41-2)35(29)21-8-4-3-5-9-21/h3-12,15-16,19H,13-14,17-18H2,1-2H3.

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

1-[4-(2-chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 607.09 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2-chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 4018662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).