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

C26H32N4OS — CID 5129784

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

5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)pentan-1-one (PubChem CID 5129784) has the molecular formula C26H32N4OS and a molecular weight of 448.64 g/mol. Its IUPAC name is 5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)pentan-1-one.

Molecular Properties

• Compound Name: 5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)pentan-1-one
• PubChem CID: 5129784
• Molecular Formula: C26H32N4OS
• Molecular Weight: 448.64 g/mol
• Exact Mass: 448.23
• IUPAC Name: 5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)pentan-1-one
• SMILES: Cc1ccc(-c2nnc(SCCCCC(=O)N3CCC(C)CC3)n2-c2ccccc2)cc1
• InChI: InChI=1S/C26H32N4OS/c1-20-11-13-22(14-12-20)25-27-28-26(30(25)23-8-4-3-5-9-23)32-19-7-6-10-24(31)29-17-15-21(2)16-18-29/h3-5,8-9,11-14,21H,6-7,10,15-19H2,1-2H3
• InChIKey: NLUMZPCZHFVGRU-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 51.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.64
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(4-methylpiperidin-1-yl)pentan-1-one?

The IUPAC name of 5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)pentan-1-one (CID 5129784) is 5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-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-(4-methylpiperidin-1-yl)pentan-1-one?

The canonical SMILES for 5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)pentan-1-one is Cc1ccc(-c2nnc(SCCCCC(=O)N3CCC(C)CC3)n2-c2ccccc2)cc1.

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

The InChIKey is NLUMZPCZHFVGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4OS/c1-20-11-13-22(14-12-20)25-27-28-26(30(25)23-8-4-3-5-9-23)32-19-7-6-10-24(31)29-17-15-21(2)16-18-29/h3-5,8-9,11-14,21H,6-7,10,15-19H2,1-2H3.

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

5-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)pentan-1-one has a molecular weight of 448.64 g/mol, XLogP of 5.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 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-(4-methylpiperidin-1-yl)pentan-1-one is sourced from PubChem (CID 5129784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).