N-[4-(difluoromethoxy)phenyl]-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H24F2N4O3S — CID 4000487

About N-[4-(difluoromethoxy)phenyl]-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-(difluoromethoxy)phenyl]-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4000487) has the molecular formula C23H24F2N4O3S and a molecular weight of 474.53 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)phenyl]-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-(difluoromethoxy)phenyl]-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 4000487
• Molecular Formula: C23H24F2N4O3S
• Molecular Weight: 474.53 g/mol
• Exact Mass: 474.15
• IUPAC Name: N-[4-(difluoromethoxy)phenyl]-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc(OC(F)F)cc1
• InChI: InChI=1S/C23H24F2N4O3S/c1-3-13-29-20(14-31-18-9-5-16(4-2)6-10-18)27-28-23(29)33-15-21(30)26-17-7-11-19(12-8-17)32-22(24)25/h3,5-12,22H,1,4,13-15H2,2H3,(H,26,30)
• InChIKey: JLLXPSPFQRKWED-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.53
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)phenyl]-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[4-(difluoromethoxy)phenyl]-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4000487) is N-[4-(difluoromethoxy)phenyl]-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[4-(difluoromethoxy)phenyl]-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[4-(difluoromethoxy)phenyl]-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc(OC(F)F)cc1.

What is the InChIKey of N-[4-(difluoromethoxy)phenyl]-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is JLLXPSPFQRKWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O3S/c1-3-13-29-20(14-31-18-9-5-16(4-2)6-10-18)27-28-23(29)33-15-21(30)26-17-7-11-19(12-8-17)32-22(24)25/h3,5-12,22H,1,4,13-15H2,2H3,(H,26,30).

What are the key properties of N-[4-(difluoromethoxy)phenyl]-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[4-(difluoromethoxy)phenyl]-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 474.53 g/mol, XLogP of 4.94, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(difluoromethoxy)phenyl]-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4000487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).