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

C17H14ClFN4O2 — CID 1348402

IUPAC1-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCOc1cc(C=Nn2cnnc2)cc(Cl)c1OCc1ccc(F)cc1
InChIInChI=1S/C17H14ClFN4O2/c1-24-16-7-13(8-22-23-10-20-21-11-23)6-15(18)17(16)25-9-12-2-4-14(19)5-3-12/h2-8,10-11H,9H2,1H3
InChIKeyNWMPUWWHISWGDA-UHFFFAOYSA-N
MW360.78 g/mol
LogP3.54
Rot. Bonds6

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

1-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 1348402) has the molecular formula C17H14ClFN4O2 and a molecular weight of 360.78 g/mol. Its IUPAC name is 1-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name1-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID1348402
Molecular FormulaC17H14ClFN4O2
Molecular Weight360.78 g/mol
Exact Mass360.08
IUPAC Name1-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESCOc1cc(C=Nn2cnnc2)cc(Cl)c1OCc1ccc(F)cc1
InChIInChI=1S/C17H14ClFN4O2/c1-24-16-7-13(8-22-23-10-20-21-11-23)6-15(18)17(16)25-9-12-2-4-14(19)5-3-12/h2-8,10-11H,9H2,1H3
InChIKeyNWMPUWWHISWGDA-UHFFFAOYSA-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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Related Compounds

(Z)-1-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 21381459
(E)-1-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 6860105
(1R,2R,6S,7R)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126407204
N-[(Z)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide
CID 94829844
1-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(4-phenoxyphenyl)methanimine
CID 126223016
(E)-1-[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 6859938
(E)-1-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 6858864
(E)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enamide
CID 91685081
(Z)-1-[3-[(4-fluorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 5415727
(Z)-1-(3-chloro-5-ethoxy-4-propoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 110508637
N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-nitroaniline
CID 96884118
1-(3-chloro-4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 4535842

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of 1-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine (CID 1348402) is 1-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for 1-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for 1-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine is COc1cc(C=Nn2cnnc2)cc(Cl)c1OCc1ccc(F)cc1.
What is the InChIKey of 1-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is NWMPUWWHISWGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O2/c1-24-16-7-13(8-22-23-10-20-21-11-23)6-15(18)17(16)25-9-12-2-4-14(19)5-3-12/h2-8,10-11H,9H2,1H3.
What are the key properties of 1-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine?
1-[3-chloro-4-[(4-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 1-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 1348402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).