2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide

C22H20N4O2S2 — CID 2685115

About 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide

2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 2685115) has the molecular formula C22H20N4O2S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
• PubChem CID: 2685115
• Molecular Formula: C22H20N4O2S2
• Molecular Weight: 436.56 g/mol
• Exact Mass: 436.10
• IUPAC Name: 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
• SMILES: CSc1cccc(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)c1
• InChI: InChI=1S/C22H20N4O2S2/c1-29-18-10-5-9-17(13-18)23-20(27)15-30-22-25-24-21(19-11-6-12-28-19)26(22)14-16-7-3-2-4-8-16/h2-13H,14-15H2,1H3,(H,23,27)
• InChIKey: IKJMBFJRQQZDFS-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 72.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.56
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide (CID 2685115) is 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide.

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

The canonical SMILES for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)c1.

What is the InChIKey of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide?

The InChIKey is IKJMBFJRQQZDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S2/c1-29-18-10-5-9-17(13-18)23-20(27)15-30-22-25-24-21(19-11-6-12-28-19)26(22)14-16-7-3-2-4-8-16/h2-13H,14-15H2,1H3,(H,23,27).

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

2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 436.56 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 2685115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).