(E)-1-(2-methoxyphenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine

C18H12F6N4O2 — CID 139222764

IUPAC(E)-1-(2-methoxyphenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine
SMILESCOc1ccccc1/C=N/n1c(Oc2cccc(C(F)(F)F)c2)nnc1C(F)(F)F
InChIInChI=1S/C18H12F6N4O2/c1-29-14-8-3-2-5-11(14)10-25-28-15(18(22,23)24)26-27-16(28)30-13-7-4-6-12(9-13)17(19,20)21/h2-10H,1H3/b25-10+
InChIKeyGWBUYGBYYOWFRU-KIBLKLHPSA-N
MW430.31 g/mol
LogP5.00
Rot. Bonds5

About (E)-1-(2-methoxyphenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine

(E)-1-(2-methoxyphenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine (PubChem CID 139222764) has the molecular formula C18H12F6N4O2 and a molecular weight of 430.31 g/mol. Its IUPAC name is (E)-1-(2-methoxyphenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine.

Molecular Properties

Compound Name(E)-1-(2-methoxyphenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine
PubChem CID139222764
Molecular FormulaC18H12F6N4O2
Molecular Weight430.31 g/mol
Exact Mass430.09
IUPAC Name(E)-1-(2-methoxyphenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine
SMILESCOc1ccccc1/C=N/n1c(Oc2cccc(C(F)(F)F)c2)nnc1C(F)(F)F
InChIInChI=1S/C18H12F6N4O2/c1-29-14-8-3-2-5-11(14)10-25-28-15(18(22,23)24)26-27-16(28)30-13-7-4-6-12(9-13)17(19,20)21/h2-10H,1H3/b25-10+
InChIKeyGWBUYGBYYOWFRU-KIBLKLHPSA-N
XLogP5.00
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.31
LogP ≤ 55.00
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

(3,5-Dimethyl-[1,2,4]triazol-4-yl)-[3-(2-methoxy-phenyl)-allylidene]-amine
CID 6861738
N-(2,3-Dimethoxybenzylidene)-3,5-dimethyl-4H-1,2,4-triazol-4-amine
CID 5402138
3,5-Dimethyl-N-(3-phenoxybenzylidene)-4H-1,2,4-triazol-4-amine
CID 9555293
(E)-1-(4-chlorophenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine
CID 139222756
(E)-1-(4-methylphenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine
CID 139222759
(E)-1-(4-fluorophenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine
CID 139222760
(E)-1-(3-chlorophenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine
CID 139222765
(E)-1-(4-methoxyphenyl)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine
CID 24311111
(E)-1-(2-methoxyphenyl)-N-[3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine
CID 139222742
(E)-1-(2-methoxyphenyl)-N-[3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine
CID 139222752
(E)-1-phenyl-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine
CID 139222755
(E)-1-(2-bromophenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine
CID 139222758

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-methoxyphenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine?
The IUPAC name of (E)-1-(2-methoxyphenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine (CID 139222764) is (E)-1-(2-methoxyphenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine.
What is the SMILES notation for (E)-1-(2-methoxyphenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine?
The canonical SMILES for (E)-1-(2-methoxyphenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine is COc1ccccc1/C=N/n1c(Oc2cccc(C(F)(F)F)c2)nnc1C(F)(F)F.
What is the InChIKey of (E)-1-(2-methoxyphenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine?
The InChIKey is GWBUYGBYYOWFRU-KIBLKLHPSA-N. The full InChI is InChI=1S/C18H12F6N4O2/c1-29-14-8-3-2-5-11(14)10-25-28-15(18(22,23)24)26-27-16(28)30-13-7-4-6-12(9-13)17(19,20)21/h2-10H,1H3/b25-10+.
What are the key properties of (E)-1-(2-methoxyphenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine?
(E)-1-(2-methoxyphenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine has a molecular weight of 430.31 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-methoxyphenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine is sourced from PubChem (CID 139222764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).