(E)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine

C16H12ClFN4O — CID 5341975

IUPAC(E)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESFc1cccc(Cl)c1COc1ccc(/C=N/n2cnnc2)cc1
InChIInChI=1S/C16H12ClFN4O/c17-15-2-1-3-16(18)14(15)9-23-13-6-4-12(5-7-13)8-21-22-10-19-20-11-22/h1-8,10-11H,9H2/b21-8+
InChIKeyLHNYXYJGXSGJEG-ODCIPOBUSA-N
MW330.75 g/mol
LogP3.53
Rot. Bonds5

About (E)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine

(E)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 5341975) has the molecular formula C16H12ClFN4O and a molecular weight of 330.75 g/mol. Its IUPAC name is (E)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID5341975
Molecular FormulaC16H12ClFN4O
Molecular Weight330.75 g/mol
Exact Mass330.07
IUPAC Name(E)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESFc1cccc(Cl)c1COc1ccc(/C=N/n2cnnc2)cc1
InChIInChI=1S/C16H12ClFN4O/c17-15-2-1-3-16(18)14(15)9-23-13-6-4-12(5-7-13)8-21-22-10-19-20-11-22/h1-8,10-11H,9H2/b21-8+
InChIKeyLHNYXYJGXSGJEG-ODCIPOBUSA-N
XLogP3.53
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.75
LogP ≤ 53.53
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-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine (CID 5341975) is (E)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine is Fc1cccc(Cl)c1COc1ccc(/C=N/n2cnnc2)cc1.
What is the InChIKey of (E)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is LHNYXYJGXSGJEG-ODCIPOBUSA-N. The full InChI is InChI=1S/C16H12ClFN4O/c17-15-2-1-3-16(18)14(15)9-23-13-6-4-12(5-7-13)8-21-22-10-19-20-11-22/h1-8,10-11H,9H2/b21-8+.
What are the key properties of (E)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 330.75 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 5341975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).