(E)-1-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine

C17H14ClFN4O2 — CID 6859917

IUPAC(E)-1-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCOc1cc(/C=N/n2cnnc2)cc(Cl)c1OCc1ccccc1F
InChIInChI=1S/C17H14ClFN4O2/c1-24-16-7-12(8-22-23-10-20-21-11-23)6-14(18)17(16)25-9-13-4-2-3-5-15(13)19/h2-8,10-11H,9H2,1H3/b22-8+
InChIKeyWQGLGAMTAYYFDK-GZIVZEMBSA-N
MW360.78 g/mol
LogP3.54
Rot. Bonds6

About (E)-1-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine

(E)-1-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 6859917) has the molecular formula C17H14ClFN4O2 and a molecular weight of 360.78 g/mol. Its IUPAC name is (E)-1-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID6859917
Molecular FormulaC17H14ClFN4O2
Molecular Weight360.78 g/mol
Exact Mass360.08
IUPAC Name(E)-1-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCOc1cc(/C=N/n2cnnc2)cc(Cl)c1OCc1ccccc1F
InChIInChI=1S/C17H14ClFN4O2/c1-24-16-7-12(8-22-23-10-20-21-11-23)6-14(18)17(16)25-9-13-4-2-3-5-15(13)19/h2-8,10-11H,9H2,1H3/b22-8+
InChIKeyWQGLGAMTAYYFDK-GZIVZEMBSA-N
XLogP3.54
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.78
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine (CID 6859917) is (E)-1-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine is COc1cc(/C=N/n2cnnc2)cc(Cl)c1OCc1ccccc1F.
What is the InChIKey of (E)-1-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is WQGLGAMTAYYFDK-GZIVZEMBSA-N. The full InChI is InChI=1S/C17H14ClFN4O2/c1-24-16-7-12(8-22-23-10-20-21-11-23)6-14(18)17(16)25-9-13-4-2-3-5-15(13)19/h2-8,10-11H,9H2,1H3/b22-8+.
What are the key properties of (E)-1-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 360.78 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 6859917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).