(E)-1-[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine

C17H14BrFN4O2 — CID 6859938

IUPAC(E)-1-[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCOc1cc(/C=N/n2cnnc2)c(Br)cc1OCc1ccc(F)cc1
InChIInChI=1S/C17H14BrFN4O2/c1-24-16-6-13(8-22-23-10-20-21-11-23)15(18)7-17(16)25-9-12-2-4-14(19)5-3-12/h2-8,10-11H,9H2,1H3/b22-8+
InChIKeyFRLFBGADZRGALY-GZIVZEMBSA-N
MW405.23 g/mol
LogP3.65
Rot. Bonds6

About (E)-1-[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine

(E)-1-[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 6859938) has the molecular formula C17H14BrFN4O2 and a molecular weight of 405.23 g/mol. Its IUPAC name is (E)-1-[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID6859938
Molecular FormulaC17H14BrFN4O2
Molecular Weight405.23 g/mol
Exact Mass404.03
IUPAC Name(E)-1-[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCOc1cc(/C=N/n2cnnc2)c(Br)cc1OCc1ccc(F)cc1
InChIInChI=1S/C17H14BrFN4O2/c1-24-16-6-13(8-22-23-10-20-21-11-23)15(18)7-17(16)25-9-12-2-4-14(19)5-3-12/h2-8,10-11H,9H2,1H3/b22-8+
InChIKeyFRLFBGADZRGALY-GZIVZEMBSA-N
XLogP3.65
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.23
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 6858864
1-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 1348402
N-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]hydroxylamine
CID 3450844
N-[(Z)-[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 6156626
(5E)-5-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 98095885
(Z)-1-[2-[(4-methylphenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 112537955
(NZ)-N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydroxylamine
CID 91689795
(5E)-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126023209
2-(5-bromo-1-benzofuran-2-yl)-3-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126291193
N-[(Z)-[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-chloro-4-methylbenzamide
CID 126058299
(5E)-5-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377687
N-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3667071

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine (CID 6859938) is (E)-1-[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine is COc1cc(/C=N/n2cnnc2)c(Br)cc1OCc1ccc(F)cc1.
What is the InChIKey of (E)-1-[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is FRLFBGADZRGALY-GZIVZEMBSA-N. The full InChI is InChI=1S/C17H14BrFN4O2/c1-24-16-6-13(8-22-23-10-20-21-11-23)15(18)7-17(16)25-9-12-2-4-14(19)5-3-12/h2-8,10-11H,9H2,1H3/b22-8+.
What are the key properties of (E)-1-[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 405.23 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 6859938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).