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

C18H12F6N4O — CID 139222759

IUPAC(E)-1-(4-methylphenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine
SMILESCc1ccc(/C=N/n2c(Oc3cccc(C(F)(F)F)c3)nnc2C(F)(F)F)cc1
InChIInChI=1S/C18H12F6N4O/c1-11-5-7-12(8-6-11)10-25-28-15(18(22,23)24)26-27-16(28)29-14-4-2-3-13(9-14)17(19,20)21/h2-10H,1H3/b25-10+
InChIKeyIGGRDFLJNWDNPU-KIBLKLHPSA-N
MW414.31 g/mol
LogP5.30
Rot. Bonds4

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

(E)-1-(4-methylphenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine (PubChem CID 139222759) has the molecular formula C18H12F6N4O and a molecular weight of 414.31 g/mol. Its IUPAC name is (E)-1-(4-methylphenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine.

Molecular Properties

Compound Name(E)-1-(4-methylphenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine
PubChem CID139222759
Molecular FormulaC18H12F6N4O
Molecular Weight414.31 g/mol
Exact Mass414.09
IUPAC Name(E)-1-(4-methylphenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine
SMILESCc1ccc(/C=N/n2c(Oc3cccc(C(F)(F)F)c3)nnc2C(F)(F)F)cc1
InChIInChI=1S/C18H12F6N4O/c1-11-5-7-12(8-6-11)10-25-28-15(18(22,23)24)26-27-16(28)29-14-4-2-3-13(9-14)17(19,20)21/h2-10H,1H3/b25-10+
InChIKeyIGGRDFLJNWDNPU-KIBLKLHPSA-N
XLogP5.30
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.31
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-phenyl-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]pyridine
CID 139222693
3-[3-(trifluoromethyl)phenoxy]benzaldehyde
CID 522711
(E)-1-phenyl-N-[3-(trifluoromethyl)phenoxy]methanimine
CID 11357564
6-[3-(trifluoromethyl)phenoxy]tetrazolo[1,5-b]pyridazine
CID 16582314
(E)-N-(3,5-dicyclopropyl-1,2,4-triazol-4-yl)-1-[3-(trifluoromethyl)phenyl]methanimine
CID 110192069
(NZ)-4-methyl-N-[[3-(trifluoromethyl)phenyl]methylidene]benzenesulfonamide
CID 110518853
3-(5-methyl-1H-pyrazol-3-yl)-4-[[4-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1392391
4-[(E)-(3-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6887032
4-[(3,4-dimethoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 882234
(E)-1-(4-chlorophenyl)-N-[3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine
CID 139222770
[3-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate
CID 11243986
N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-phenoxyphenyl)methanimine
CID 3242741

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methylphenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine?
The IUPAC name of (E)-1-(4-methylphenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine (CID 139222759) is (E)-1-(4-methylphenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine.
What is the SMILES notation for (E)-1-(4-methylphenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine?
The canonical SMILES for (E)-1-(4-methylphenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine is Cc1ccc(/C=N/n2c(Oc3cccc(C(F)(F)F)c3)nnc2C(F)(F)F)cc1.
What is the InChIKey of (E)-1-(4-methylphenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine?
The InChIKey is IGGRDFLJNWDNPU-KIBLKLHPSA-N. The full InChI is InChI=1S/C18H12F6N4O/c1-11-5-7-12(8-6-11)10-25-28-15(18(22,23)24)26-27-16(28)29-14-4-2-3-13(9-14)17(19,20)21/h2-10H,1H3/b25-10+.
What are the key properties of (E)-1-(4-methylphenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine?
(E)-1-(4-methylphenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine has a molecular weight of 414.31 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methylphenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine is sourced from PubChem (CID 139222759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).