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

C25H26N4O5S — CID 55624173

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

2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]acetamide (PubChem CID 55624173) has the molecular formula C25H26N4O5S and a molecular weight of 494.57 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]acetamide
• PubChem CID: 55624173
• Molecular Formula: C25H26N4O5S
• Molecular Weight: 494.57 g/mol
• Exact Mass: 494.16
• IUPAC Name: 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]acetamide
• SMILES: COCCOc1cc(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)ccc1OC
• InChI: InChI=1S/C25H26N4O5S/c1-31-13-14-34-22-15-19(10-11-20(22)32-2)26-23(30)17-35-25-28-27-24(21-9-6-12-33-21)29(25)16-18-7-4-3-5-8-18/h3-12,15H,13-14,16-17H2,1-2H3,(H,26,30)
• InChIKey: FHMTWTQSBGSUOD-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 100.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.57
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]acetamide (CID 55624173) is 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]acetamide.

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

The canonical SMILES for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]acetamide is COCCOc1cc(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)ccc1OC.

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

The InChIKey is FHMTWTQSBGSUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5S/c1-31-13-14-34-22-15-19(10-11-20(22)32-2)26-23(30)17-35-25-28-27-24(21-9-6-12-33-21)29(25)16-18-7-4-3-5-8-18/h3-12,15H,13-14,16-17H2,1-2H3,(H,26,30).

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

2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]acetamide has a molecular weight of 494.57 g/mol, XLogP of 4.35, 12 rotatable bonds, 1 hydrogen bond donors, and 9 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-[4-methoxy-3-(2-methoxyethoxy)phenyl]acetamide is sourced from PubChem (CID 55624173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).