4-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)butanamide

C27H27FN4OS — CID 4850739

About 4-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)butanamide

4-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)butanamide (PubChem CID 4850739) has the molecular formula C27H27FN4OS and a molecular weight of 474.61 g/mol. Its IUPAC name is 4-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)butanamide.

Molecular Properties

• Compound Name: 4-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)butanamide
• PubChem CID: 4850739
• Molecular Formula: C27H27FN4OS
• Molecular Weight: 474.61 g/mol
• Exact Mass: 474.19
• IUPAC Name: 4-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)butanamide
• SMILES: Cc1cccc(C)c1NC(=O)CCCSc1nnc(-c2ccccc2F)n1Cc1ccccc1
• InChI: InChI=1S/C27H27FN4OS/c1-19-10-8-11-20(2)25(19)29-24(33)16-9-17-34-27-31-30-26(22-14-6-7-15-23(22)28)32(27)18-21-12-4-3-5-13-21/h3-8,10-15H,9,16-18H2,1-2H3,(H,29,33)
• InChIKey: GAQGUTBKWFRSAD-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.61
LogP ≤ 5	6.26
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-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)butanamide?

The IUPAC name of 4-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)butanamide (CID 4850739) is 4-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)butanamide.

What is the SMILES notation for 4-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)butanamide?

The canonical SMILES for 4-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)butanamide is Cc1cccc(C)c1NC(=O)CCCSc1nnc(-c2ccccc2F)n1Cc1ccccc1.

What is the InChIKey of 4-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)butanamide?

The InChIKey is GAQGUTBKWFRSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4OS/c1-19-10-8-11-20(2)25(19)29-24(33)16-9-17-34-27-31-30-26(22-14-6-7-15-23(22)28)32(27)18-21-12-4-3-5-13-21/h3-8,10-15H,9,16-18H2,1-2H3,(H,29,33).

What are the key properties of 4-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)butanamide?

4-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)butanamide has a molecular weight of 474.61 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)butanamide is sourced from PubChem (CID 4850739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).