4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)butanamide

C23H26Cl2N4OS — CID 5040841

About 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)butanamide

4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)butanamide (PubChem CID 5040841) has the molecular formula C23H26Cl2N4OS and a molecular weight of 477.46 g/mol. Its IUPAC name is 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)butanamide.

Molecular Properties

• Compound Name: 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)butanamide
• PubChem CID: 5040841
• Molecular Formula: C23H26Cl2N4OS
• Molecular Weight: 477.46 g/mol
• Exact Mass: 476.12
• IUPAC Name: 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)butanamide
• SMILES: CC(C)CNC(=O)CCCSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C23H26Cl2N4OS/c1-16(2)15-26-22(30)9-6-12-31-23-28-27-21(13-17-7-4-3-5-8-17)29(23)18-10-11-19(24)20(25)14-18/h3-5,7-8,10-11,14,16H,6,9,12-13,15H2,1-2H3,(H,26,30)
• InChIKey: JUAAWZKJRMEHPW-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.46
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
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 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)butanamide?

The IUPAC name of 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)butanamide (CID 5040841) is 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)butanamide.

What is the SMILES notation for 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)butanamide?

The canonical SMILES for 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)butanamide is CC(C)CNC(=O)CCCSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)butanamide?

The InChIKey is JUAAWZKJRMEHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N4OS/c1-16(2)15-26-22(30)9-6-12-31-23-28-27-21(13-17-7-4-3-5-8-17)29(23)18-10-11-19(24)20(25)14-18/h3-5,7-8,10-11,14,16H,6,9,12-13,15H2,1-2H3,(H,26,30).

What are the key properties of 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)butanamide?

4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)butanamide has a molecular weight of 477.46 g/mol, XLogP of 5.81, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 5040841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).