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

C24H19Cl3N4OS — CID 20998561

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

(E)-1-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine (PubChem CID 20998561) has the molecular formula C24H19Cl3N4OS and a molecular weight of 517.87 g/mol. Its IUPAC name is (E)-1-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine.

Molecular Properties

• Compound Name: (E)-1-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine
• PubChem CID: 20998561
• Molecular Formula: C24H19Cl3N4OS
• Molecular Weight: 517.87 g/mol
• Exact Mass: 516.03
• IUPAC Name: (E)-1-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine
• SMILES: Cc1nnc(SCc2ccc(Cl)cc2Cl)n1/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C24H19Cl3N4OS/c1-16-29-30-24(33-15-19-6-9-21(26)12-23(19)27)31(16)28-13-17-4-10-22(11-5-17)32-14-18-2-7-20(25)8-3-18/h2-13H,14-15H2,1H3/b28-13+
• InChIKey: JMCBOLJWQKUVQR-XODNFHPESA-N
• XLogP: 7.30
• TPSA: 52.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.87
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-1-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine (CID 20998561) is (E)-1-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine.

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

The canonical SMILES for (E)-1-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine is Cc1nnc(SCc2ccc(Cl)cc2Cl)n1/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1.

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

The InChIKey is JMCBOLJWQKUVQR-XODNFHPESA-N. The full InChI is InChI=1S/C24H19Cl3N4OS/c1-16-29-30-24(33-15-19-6-9-21(26)12-23(19)27)31(16)28-13-17-4-10-22(11-5-17)32-14-18-2-7-20(25)8-3-18/h2-13H,14-15H2,1H3/b28-13+.

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

(E)-1-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine has a molecular weight of 517.87 g/mol, XLogP of 7.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine is sourced from PubChem (CID 20998561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).