(E)-1-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine

C26H22Cl4N4O2S — CID 20998579

About (E)-1-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine

(E)-1-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine (PubChem CID 20998579) has the molecular formula C26H22Cl4N4O2S and a molecular weight of 596.37 g/mol. Its IUPAC name is (E)-1-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine.

Molecular Properties

• Compound Name: (E)-1-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine
• PubChem CID: 20998579
• Molecular Formula: C26H22Cl4N4O2S
• Molecular Weight: 596.37 g/mol
• Exact Mass: 594.02
• IUPAC Name: (E)-1-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine
• SMILES: CCOc1cc(/C=N/n2c(C)nnc2SCc2ccc(Cl)cc2Cl)ccc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C26H22Cl4N4O2S/c1-3-35-25-10-17(4-9-24(25)36-14-18-5-7-20(27)11-22(18)29)13-31-34-16(2)32-33-26(34)37-15-19-6-8-21(28)12-23(19)30/h4-13H,3,14-15H2,1-2H3/b31-13+
• InChIKey: XEYWGJDGIZMSSQ-IURWMYGYSA-N
• XLogP: 8.35
• TPSA: 61.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.37
LogP ≤ 5	8.35
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-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine?

The IUPAC name of (E)-1-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine (CID 20998579) is (E)-1-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine.

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

The canonical SMILES for (E)-1-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine is CCOc1cc(/C=N/n2c(C)nnc2SCc2ccc(Cl)cc2Cl)ccc1OCc1ccc(Cl)cc1Cl.

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

The InChIKey is XEYWGJDGIZMSSQ-IURWMYGYSA-N. The full InChI is InChI=1S/C26H22Cl4N4O2S/c1-3-35-25-10-17(4-9-24(25)36-14-18-5-7-20(27)11-22(18)29)13-31-34-16(2)32-33-26(34)37-15-19-6-8-21(28)12-23(19)30/h4-13H,3,14-15H2,1-2H3/b31-13+.

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

(E)-1-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine has a molecular weight of 596.37 g/mol, XLogP of 8.35, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine is sourced from PubChem (CID 20998579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).