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

C32H33ClN6O4S — CID 42742672

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

1-[4-(2-chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one (PubChem CID 42742672) 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]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one.

Molecular Properties

• Compound Name: 1-[4-(2-chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one
• PubChem CID: 42742672
• 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]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one
• SMILES: Cc1ccc(-c2nnc(SCCCCC(=O)N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4Cl)C(C)C3)n2-c2ccccc2)cc1
• InChI: InChI=1S/C32H33ClN6O4S/c1-22-11-13-24(14-12-22)30-34-35-32(38(30)25-8-4-3-5-9-25)44-19-7-6-10-29(40)36-17-18-37(23(2)21-36)31(41)27-16-15-26(39(42)43)20-28(27)33/h3-5,8-9,11-16,20,23H,6-7,10,17-19,21H2,1-2H3
• InChIKey: QUXASVNFXZJHGZ-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 114.47 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.17
LogP ≤ 5	6.44
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]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one?

The IUPAC name of 1-[4-(2-chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one (CID 42742672) is 1-[4-(2-chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one.

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

The canonical SMILES for 1-[4-(2-chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one is Cc1ccc(-c2nnc(SCCCCC(=O)N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4Cl)C(C)C3)n2-c2ccccc2)cc1.

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

The InChIKey is QUXASVNFXZJHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN6O4S/c1-22-11-13-24(14-12-22)30-34-35-32(38(30)25-8-4-3-5-9-25)44-19-7-6-10-29(40)36-17-18-37(23(2)21-36)31(41)27-16-15-26(39(42)43)20-28(27)33/h3-5,8-9,11-16,20,23H,6-7,10,17-19,21H2,1-2H3.

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

1-[4-(2-chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one has a molecular weight of 633.17 g/mol, XLogP of 6.44, 10 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]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one is sourced from PubChem (CID 42742672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).