1-[3,5-dichloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine

C16H10Cl4N4O — CID 4247445

About 1-[3,5-dichloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine

1-[3,5-dichloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 4247445) has the molecular formula C16H10Cl4N4O and a molecular weight of 416.10 g/mol. Its IUPAC name is 1-[3,5-dichloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

• Compound Name: 1-[3,5-dichloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
• PubChem CID: 4247445
• Molecular Formula: C16H10Cl4N4O
• Molecular Weight: 416.10 g/mol
• Exact Mass: 413.96
• IUPAC Name: 1-[3,5-dichloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
• SMILES: Clc1ccc(COc2c(Cl)cc(Cl)cc2C=Nn2cnnc2)c(Cl)c1
• InChI: InChI=1S/C16H10Cl4N4O/c17-12-2-1-10(14(19)4-12)7-25-16-11(3-13(18)5-15(16)20)6-23-24-8-21-22-9-24/h1-6,8-9H,7H2
• InChIKey: XFRZUKSYVYLNSL-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 52.30 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.10
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3,5-dichloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine (CID 4247445) is 1-[3,5-dichloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine.

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

The canonical SMILES for 1-[3,5-dichloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine is Clc1ccc(COc2c(Cl)cc(Cl)cc2C=Nn2cnnc2)c(Cl)c1.

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

The InChIKey is XFRZUKSYVYLNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl4N4O/c17-12-2-1-10(14(19)4-12)7-25-16-11(3-13(18)5-15(16)20)6-23-24-8-21-22-9-24/h1-6,8-9H,7H2.

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

1-[3,5-dichloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 416.10 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-dichloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 4247445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).