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

C32H34ClN5O2S — CID 3885725

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

1-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one (PubChem CID 3885725) has the molecular formula C32H34ClN5O2S and a molecular weight of 588.18 g/mol. Its IUPAC name is 1-[4-(4-chlorobenzoyl)-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-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one
• PubChem CID: 3885725
• Molecular Formula: C32H34ClN5O2S
• Molecular Weight: 588.18 g/mol
• Exact Mass: 587.21
• IUPAC Name: 1-[4-(4-chlorobenzoyl)-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(Cl)cc4)C(C)C3)n2-c2ccccc2)cc1
• InChI: InChI=1S/C32H34ClN5O2S/c1-23-11-13-25(14-12-23)30-34-35-32(38(30)28-8-4-3-5-9-28)41-21-7-6-10-29(39)36-19-20-37(24(2)22-36)31(40)26-15-17-27(33)18-16-26/h3-5,8-9,11-18,24H,6-7,10,19-22H2,1-2H3
• InChIKey: USOSQHOLOJBJBD-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.18
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorobenzoyl)-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-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one (CID 3885725) is 1-[4-(4-chlorobenzoyl)-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-(4-chlorobenzoyl)-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-(4-chlorobenzoyl)-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(Cl)cc4)C(C)C3)n2-c2ccccc2)cc1.

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

The InChIKey is USOSQHOLOJBJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN5O2S/c1-23-11-13-25(14-12-23)30-34-35-32(38(30)28-8-4-3-5-9-28)41-21-7-6-10-29(39)36-19-20-37(24(2)22-36)31(40)26-15-17-27(33)18-16-26/h3-5,8-9,11-18,24H,6-7,10,19-22H2,1-2H3.

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

1-[4-(4-chlorobenzoyl)-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 588.18 g/mol, XLogP of 6.53, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-chlorobenzoyl)-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 3885725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).