1-[4-(2-chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one

C32H33ClN6O4S — CID 4260600

About 1-[4-(2-chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one

1-[4-(2-chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (PubChem CID 4260600) has the molecular formula C32H33ClN6O4S and a molecular weight of 633.17 g/mol. Its IUPAC name is 1-[4-(2-chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.

Molecular Properties

• Compound Name: 1-[4-(2-chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
• PubChem CID: 4260600
• Molecular Formula: C32H33ClN6O4S
• Molecular Weight: 633.17 g/mol
• Exact Mass: 632.20
• IUPAC Name: 1-[4-(2-chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
• SMILES: Cc1ccc(-c2nnc(SCCCC(=O)N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4Cl)C(C)C3)n2-c2ccccc2C)cc1
• InChI: InChI=1S/C32H33ClN6O4S/c1-21-10-12-24(13-11-21)30-34-35-32(38(30)28-8-5-4-7-22(28)2)44-18-6-9-29(40)36-16-17-37(23(3)20-36)31(41)26-15-14-25(39(42)43)19-27(26)33/h4-5,7-8,10-15,19,23H,6,9,16-18,20H2,1-3H3
• InChIKey: URWQMGSRIMJJDJ-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 114.47 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.17
LogP ≤ 5	6.36
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 1-[4-(2-chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

The IUPAC name of 1-[4-(2-chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (CID 4260600) is 1-[4-(2-chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.

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

The canonical SMILES for 1-[4-(2-chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is Cc1ccc(-c2nnc(SCCCC(=O)N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4Cl)C(C)C3)n2-c2ccccc2C)cc1.

What is the InChIKey of 1-[4-(2-chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

The InChIKey is URWQMGSRIMJJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN6O4S/c1-21-10-12-24(13-11-21)30-34-35-32(38(30)28-8-5-4-7-22(28)2)44-18-6-9-29(40)36-16-17-37(23(3)20-36)31(41)26-15-14-25(39(42)43)19-27(26)33/h4-5,7-8,10-15,19,23H,6,9,16-18,20H2,1-3H3.

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

1-[4-(2-chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one has a molecular weight of 633.17 g/mol, XLogP of 6.36, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2-chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]-4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is sourced from PubChem (CID 4260600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).