2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide

C23H20F2N4O3S — CID 55419040

About 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide

2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide (PubChem CID 55419040) has the molecular formula C23H20F2N4O3S and a molecular weight of 470.50 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide.

Molecular Properties

• Compound Name: 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide
• PubChem CID: 55419040
• Molecular Formula: C23H20F2N4O3S
• Molecular Weight: 470.50 g/mol
• Exact Mass: 470.12
• IUPAC Name: 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide
• SMILES: CC(Sc1nnc(-c2ccco2)n1Cc1ccccc1)C(=O)Nc1ccccc1OC(F)F
• InChI: InChI=1S/C23H20F2N4O3S/c1-15(21(30)26-17-10-5-6-11-18(17)32-22(24)25)33-23-28-27-20(19-12-7-13-31-19)29(23)14-16-8-3-2-4-9-16/h2-13,15,22H,14H2,1H3,(H,26,30)
• InChIKey: LBKFKAPECXFWJO-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 82.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.50
LogP ≤ 5	5.31
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-[2-(difluoromethoxy)phenyl]propanamide?

The IUPAC name of 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide (CID 55419040) is 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide.

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

The canonical SMILES for 2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide is CC(Sc1nnc(-c2ccco2)n1Cc1ccccc1)C(=O)Nc1ccccc1OC(F)F.

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

The InChIKey is LBKFKAPECXFWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O3S/c1-15(21(30)26-17-10-5-6-11-18(17)32-22(24)25)33-23-28-27-20(19-12-7-13-31-19)29(23)14-16-8-3-2-4-9-16/h2-13,15,22H,14H2,1H3,(H,26,30).

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

2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide has a molecular weight of 470.50 g/mol, XLogP of 5.31, 9 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-[2-(difluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 55419040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).