5-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one

C33H37N5OS — CID 6187698

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

5-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one (PubChem CID 6187698) has the molecular formula C33H37N5OS and a molecular weight of 551.76 g/mol. Its IUPAC name is 5-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one.

Molecular Properties

• Compound Name: 5-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one
• PubChem CID: 6187698
• Molecular Formula: C33H37N5OS
• Molecular Weight: 551.76 g/mol
• Exact Mass: 551.27
• IUPAC Name: 5-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one
• SMILES: Cc1ccc(-n2c(SCCCCC(=O)N3CCN(C/C=C/c4ccccc4)CC3)nnc2-c2ccccc2)cc1
• InChI: InChI=1S/C33H37N5OS/c1-27-17-19-30(20-18-27)38-32(29-14-6-3-7-15-29)34-35-33(38)40-26-9-8-16-31(39)37-24-22-36(23-25-37)21-10-13-28-11-4-2-5-12-28/h2-7,10-15,17-20H,8-9,16,21-26H2,1H3/b13-10+
• InChIKey: HFEZCEKPMZQAEA-JLHYYAGUSA-N
• XLogP: 6.36
• TPSA: 54.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.76
LogP ≤ 5	6.36
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-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one?

The IUPAC name of 5-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one (CID 6187698) is 5-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one.

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

The canonical SMILES for 5-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one is Cc1ccc(-n2c(SCCCCC(=O)N3CCN(C/C=C/c4ccccc4)CC3)nnc2-c2ccccc2)cc1.

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

The InChIKey is HFEZCEKPMZQAEA-JLHYYAGUSA-N. The full InChI is InChI=1S/C33H37N5OS/c1-27-17-19-30(20-18-27)38-32(29-14-6-3-7-15-29)34-35-33(38)40-26-9-8-16-31(39)37-24-22-36(23-25-37)21-10-13-28-11-4-2-5-12-28/h2-7,10-15,17-20H,8-9,16,21-26H2,1H3/b13-10+.

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

5-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one has a molecular weight of 551.76 g/mol, XLogP of 6.36, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 6187698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).