2-[[5-benzyl-4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide

C25H22ClFN4OS — CID 3319017

About 2-[[5-benzyl-4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide

2-[[5-benzyl-4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide (PubChem CID 3319017) has the molecular formula C25H22ClFN4OS and a molecular weight of 481.00 g/mol. Its IUPAC name is 2-[[5-benzyl-4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-benzyl-4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
• PubChem CID: 3319017
• Molecular Formula: C25H22ClFN4OS
• Molecular Weight: 481.00 g/mol
• Exact Mass: 480.12
• IUPAC Name: 2-[[5-benzyl-4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
• SMILES: Cc1ccc(F)cc1NC(=O)CSc1nnc(Cc2ccccc2)n1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C25H22ClFN4OS/c1-17-7-12-21(27)14-22(17)28-24(32)16-33-25-30-29-23(13-18-5-3-2-4-6-18)31(25)15-19-8-10-20(26)11-9-19/h2-12,14H,13,15-16H2,1H3,(H,28,32)
• InChIKey: ZMXBEPBPBWZJDR-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.00
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide?

The IUPAC name of 2-[[5-benzyl-4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide (CID 3319017) is 2-[[5-benzyl-4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide.

What is the SMILES notation for 2-[[5-benzyl-4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide?

The canonical SMILES for 2-[[5-benzyl-4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide is Cc1ccc(F)cc1NC(=O)CSc1nnc(Cc2ccccc2)n1Cc1ccc(Cl)cc1.

What is the InChIKey of 2-[[5-benzyl-4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide?

The InChIKey is ZMXBEPBPBWZJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4OS/c1-17-7-12-21(27)14-22(17)28-24(32)16-33-25-30-29-23(13-18-5-3-2-4-6-18)31(25)15-19-8-10-20(26)11-9-19/h2-12,14H,13,15-16H2,1H3,(H,28,32).

What are the key properties of 2-[[5-benzyl-4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide?

2-[[5-benzyl-4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide has a molecular weight of 481.00 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-benzyl-4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide is sourced from PubChem (CID 3319017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).