(E)-1-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine

C17H14Cl2F2N4O2S — CID 19588941

About (E)-1-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine

(E)-1-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine (PubChem CID 19588941) has the molecular formula C17H14Cl2F2N4O2S and a molecular weight of 447.29 g/mol. Its IUPAC name is (E)-1-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine.

Molecular Properties

• Compound Name: (E)-1-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine
• PubChem CID: 19588941
• Molecular Formula: C17H14Cl2F2N4O2S
• Molecular Weight: 447.29 g/mol
• Exact Mass: 446.02
• IUPAC Name: (E)-1-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine
• SMILES: CCSc1nnc(C(F)F)n1/N=C/c1ccc(COc2ccc(Cl)cc2Cl)o1
• InChI: InChI=1S/C17H14Cl2F2N4O2S/c1-2-28-17-24-23-16(15(20)21)25(17)22-8-11-4-5-12(27-11)9-26-14-6-3-10(18)7-13(14)19/h3-8,15H,2,9H2,1H3/b22-8+
• InChIKey: ZSOXWGWUIHTWGR-GZIVZEMBSA-N
• XLogP: 5.69
• TPSA: 65.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.29
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine?

The IUPAC name of (E)-1-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine (CID 19588941) is (E)-1-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine.

What is the SMILES notation for (E)-1-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine?

The canonical SMILES for (E)-1-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine is CCSc1nnc(C(F)F)n1/N=C/c1ccc(COc2ccc(Cl)cc2Cl)o1.

What is the InChIKey of (E)-1-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine?

The InChIKey is ZSOXWGWUIHTWGR-GZIVZEMBSA-N. The full InChI is InChI=1S/C17H14Cl2F2N4O2S/c1-2-28-17-24-23-16(15(20)21)25(17)22-8-11-4-5-12(27-11)9-26-14-6-3-10(18)7-13(14)19/h3-8,15H,2,9H2,1H3/b22-8+.

What are the key properties of (E)-1-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine?

(E)-1-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine has a molecular weight of 447.29 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-N-[3-(difluoromethyl)-5-ethylsulfanyl-1,2,4-triazol-4-yl]methanimine is sourced from PubChem (CID 19588941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).