4-[[4-(3-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide

C26H32ClN5OS — CID 4211740

About 4-[[4-(3-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide

4-[[4-(3-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide (PubChem CID 4211740) has the molecular formula C26H32ClN5OS and a molecular weight of 498.10 g/mol. Its IUPAC name is 4-[[4-(3-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide.

Molecular Properties

• Compound Name: 4-[[4-(3-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide
• PubChem CID: 4211740
• Molecular Formula: C26H32ClN5OS
• Molecular Weight: 498.10 g/mol
• Exact Mass: 497.20
• IUPAC Name: 4-[[4-(3-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide
• SMILES: Cc1ccc(-c2nnc(SCCCC(=O)NCCN3CCCCC3)n2-c2cccc(Cl)c2)cc1
• InChI: InChI=1S/C26H32ClN5OS/c1-20-10-12-21(13-11-20)25-29-30-26(32(25)23-8-5-7-22(27)19-23)34-18-6-9-24(33)28-14-17-31-15-3-2-4-16-31/h5,7-8,10-13,19H,2-4,6,9,14-18H2,1H3,(H,28,33)
• InChIKey: HQGZXIAERWCRHZ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.10
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
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 4-[[4-(3-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide?

The IUPAC name of 4-[[4-(3-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide (CID 4211740) is 4-[[4-(3-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide.

What is the SMILES notation for 4-[[4-(3-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide?

The canonical SMILES for 4-[[4-(3-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide is Cc1ccc(-c2nnc(SCCCC(=O)NCCN3CCCCC3)n2-c2cccc(Cl)c2)cc1.

What is the InChIKey of 4-[[4-(3-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide?

The InChIKey is HQGZXIAERWCRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5OS/c1-20-10-12-21(13-11-20)25-29-30-26(32(25)23-8-5-7-22(27)19-23)34-18-6-9-24(33)28-14-17-31-15-3-2-4-16-31/h5,7-8,10-13,19H,2-4,6,9,14-18H2,1H3,(H,28,33).

What are the key properties of 4-[[4-(3-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide?

4-[[4-(3-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide has a molecular weight of 498.10 g/mol, XLogP of 5.37, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(3-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide is sourced from PubChem (CID 4211740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).