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

C26H32N4OS — CID 42741872

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

5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)pentan-1-one (PubChem CID 42741872) has the molecular formula C26H32N4OS and a molecular weight of 448.64 g/mol. Its IUPAC name is 5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)pentan-1-one.

Molecular Properties

• Compound Name: 5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)pentan-1-one
• PubChem CID: 42741872
• Molecular Formula: C26H32N4OS
• Molecular Weight: 448.64 g/mol
• Exact Mass: 448.23
• IUPAC Name: 5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)pentan-1-one
• SMILES: CC1CCN(C(=O)CCCCSc2nnc(Cc3ccccc3)n2-c2ccccc2)CC1
• InChI: InChI=1S/C26H32N4OS/c1-21-15-17-29(18-16-21)25(31)14-8-9-19-32-26-28-27-24(20-22-10-4-2-5-11-22)30(26)23-12-6-3-7-13-23/h2-7,10-13,21H,8-9,14-20H2,1H3
• InChIKey: WXPVNFCALHFGLI-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 51.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.64
LogP ≤ 5	5.38
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-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)pentan-1-one?

The IUPAC name of 5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)pentan-1-one (CID 42741872) is 5-[(5-benzyl-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-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)pentan-1-one?

The canonical SMILES for 5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)pentan-1-one is CC1CCN(C(=O)CCCCSc2nnc(Cc3ccccc3)n2-c2ccccc2)CC1.

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

The InChIKey is WXPVNFCALHFGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4OS/c1-21-15-17-29(18-16-21)25(31)14-8-9-19-32-26-28-27-24(20-22-10-4-2-5-11-22)30(26)23-12-6-3-7-13-23/h2-7,10-13,21H,8-9,14-20H2,1H3.

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

5-[(5-benzyl-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 5.38, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)pentan-1-one is sourced from PubChem (CID 42741872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).