(E)-1-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine

C15H12ClFN4O2S — CID 19588842

About (E)-1-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine

(E)-1-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine (PubChem CID 19588842) has the molecular formula C15H12ClFN4O2S and a molecular weight of 366.81 g/mol. Its IUPAC name is (E)-1-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine.

Molecular Properties

• Compound Name: (E)-1-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
• PubChem CID: 19588842
• Molecular Formula: C15H12ClFN4O2S
• Molecular Weight: 366.81 g/mol
• Exact Mass: 366.04
• IUPAC Name: (E)-1-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
• SMILES: CSc1nncn1/N=C/c1ccc(COc2ccc(F)cc2Cl)o1
• InChI: InChI=1S/C15H12ClFN4O2S/c1-24-15-20-18-9-21(15)19-7-11-3-4-12(23-11)8-22-14-5-2-10(17)6-13(14)16/h2-7,9H,8H2,1H3/b19-7+
• InChIKey: UGOYOKJORMNBHS-FBCYGCLPSA-N
• XLogP: 3.85
• TPSA: 65.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.81
LogP ≤ 5	3.85
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-chloro-4-fluorophenoxy)methyl]furan-2-yl]-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?

The IUPAC name of (E)-1-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine (CID 19588842) is (E)-1-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine.

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

The canonical SMILES for (E)-1-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine is CSc1nncn1/N=C/c1ccc(COc2ccc(F)cc2Cl)o1.

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

The InChIKey is UGOYOKJORMNBHS-FBCYGCLPSA-N. The full InChI is InChI=1S/C15H12ClFN4O2S/c1-24-15-20-18-9-21(15)19-7-11-3-4-12(23-11)8-22-14-5-2-10(17)6-13(14)16/h2-7,9H,8H2,1H3/b19-7+.

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

(E)-1-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine has a molecular weight of 366.81 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 19588842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).