5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-phenylpropanoyl)piperazin-1-yl]pentan-1-one

C34H39N5O2S — CID 4240144

About 5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-phenylpropanoyl)piperazin-1-yl]pentan-1-one

5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-phenylpropanoyl)piperazin-1-yl]pentan-1-one (PubChem CID 4240144) has the molecular formula C34H39N5O2S and a molecular weight of 581.79 g/mol. Its IUPAC name is 5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-phenylpropanoyl)piperazin-1-yl]pentan-1-one.

Molecular Properties

• Compound Name: 5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-phenylpropanoyl)piperazin-1-yl]pentan-1-one
• PubChem CID: 4240144
• Molecular Formula: C34H39N5O2S
• Molecular Weight: 581.79 g/mol
• Exact Mass: 581.28
• IUPAC Name: 5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-phenylpropanoyl)piperazin-1-yl]pentan-1-one
• SMILES: Cc1ccc(-c2nnc(SCCCCC(=O)N3CCN(C(=O)CCc4ccccc4)C(C)C3)n2-c2ccccc2)cc1
• InChI: InChI=1S/C34H39N5O2S/c1-26-16-19-29(20-17-26)33-35-36-34(39(33)30-13-7-4-8-14-30)42-24-10-9-15-31(40)37-22-23-38(27(2)25-37)32(41)21-18-28-11-5-3-6-12-28/h3-8,11-14,16-17,19-20,27H,9-10,15,18,21-25H2,1-2H3
• InChIKey: GWKYRUJNITUHRM-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.79
LogP ≤ 5	6.20
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 5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-phenylpropanoyl)piperazin-1-yl]pentan-1-one?

The IUPAC name of 5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-phenylpropanoyl)piperazin-1-yl]pentan-1-one (CID 4240144) is 5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-phenylpropanoyl)piperazin-1-yl]pentan-1-one.

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

The canonical SMILES for 5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-phenylpropanoyl)piperazin-1-yl]pentan-1-one is Cc1ccc(-c2nnc(SCCCCC(=O)N3CCN(C(=O)CCc4ccccc4)C(C)C3)n2-c2ccccc2)cc1.

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

The InChIKey is GWKYRUJNITUHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O2S/c1-26-16-19-29(20-17-26)33-35-36-34(39(33)30-13-7-4-8-14-30)42-24-10-9-15-31(40)37-22-23-38(27(2)25-37)32(41)21-18-28-11-5-3-6-12-28/h3-8,11-14,16-17,19-20,27H,9-10,15,18,21-25H2,1-2H3.

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

5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-phenylpropanoyl)piperazin-1-yl]pentan-1-one has a molecular weight of 581.79 g/mol, XLogP of 6.20, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-phenylpropanoyl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 4240144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).