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

C16H12Cl2N4O — CID 5349908

IUPAC(E)-1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESClc1ccc(COc2cccc(/C=N/n3cnnc3)c2)c(Cl)c1
InChIInChI=1S/C16H12Cl2N4O/c17-14-5-4-13(16(18)7-14)9-23-15-3-1-2-12(6-15)8-21-22-10-19-20-11-22/h1-8,10-11H,9H2/b21-8+
InChIKeyXOZSTCHVJNBOMF-ODCIPOBUSA-N
MW347.21 g/mol
LogP4.05
Rot. Bonds5

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

(E)-1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 5349908) has the molecular formula C16H12Cl2N4O and a molecular weight of 347.21 g/mol. Its IUPAC name is (E)-1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID5349908
Molecular FormulaC16H12Cl2N4O
Molecular Weight347.21 g/mol
Exact Mass346.04
IUPAC Name(E)-1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESClc1ccc(COc2cccc(/C=N/n3cnnc3)c2)c(Cl)c1
InChIInChI=1S/C16H12Cl2N4O/c17-14-5-4-13(16(18)7-14)9-23-15-3-1-2-12(6-15)8-21-22-10-19-20-11-22/h1-8,10-11H,9H2/b21-8+
InChIKeyXOZSTCHVJNBOMF-ODCIPOBUSA-N
XLogP4.05
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine (CID 5349908) is (E)-1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine is Clc1ccc(COc2cccc(/C=N/n3cnnc3)c2)c(Cl)c1.
What is the InChIKey of (E)-1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is XOZSTCHVJNBOMF-ODCIPOBUSA-N. The full InChI is InChI=1S/C16H12Cl2N4O/c17-14-5-4-13(16(18)7-14)9-23-15-3-1-2-12(6-15)8-21-22-10-19-20-11-22/h1-8,10-11H,9H2/b21-8+.
What are the key properties of (E)-1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 347.21 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 5349908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).