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

C17H10F6N4O — CID 139222755

IUPAC(E)-1-phenyl-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine
SMILESFC(F)(F)c1cccc(Oc2nnc(C(F)(F)F)n2/N=C/c2ccccc2)c1
InChIInChI=1S/C17H10F6N4O/c18-16(19,20)12-7-4-8-13(9-12)28-15-26-25-14(17(21,22)23)27(15)24-10-11-5-2-1-3-6-11/h1-10H/b24-10+
InChIKeyCMILSSSZVJALNL-YSURURNPSA-N
MW400.28 g/mol
LogP4.99
Rot. Bonds4

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

(E)-1-phenyl-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine (PubChem CID 139222755) has the molecular formula C17H10F6N4O and a molecular weight of 400.28 g/mol. Its IUPAC name is (E)-1-phenyl-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine.

Molecular Properties

Compound Name(E)-1-phenyl-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine
PubChem CID139222755
Molecular FormulaC17H10F6N4O
Molecular Weight400.28 g/mol
Exact Mass400.08
IUPAC Name(E)-1-phenyl-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine
SMILESFC(F)(F)c1cccc(Oc2nnc(C(F)(F)F)n2/N=C/c2ccccc2)c1
InChIInChI=1S/C17H10F6N4O/c18-16(19,20)12-7-4-8-13(9-12)28-15-26-25-14(17(21,22)23)27(15)24-10-11-5-2-1-3-6-11/h1-10H/b24-10+
InChIKeyCMILSSSZVJALNL-YSURURNPSA-N
XLogP4.99
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 54.99
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

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-bromophenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine
CID 139222758
(E)-1-(2-fluorophenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine
CID 139222761
(E)-1-(2,4-dichlorophenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine
CID 139222762
(E)-1-(4-methoxyphenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine
CID 139222763
(E)-1-(2-methoxyphenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine
CID 139222764

Frequently Asked Questions

What is the IUPAC name of (E)-1-phenyl-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine?
The IUPAC name of (E)-1-phenyl-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine (CID 139222755) is (E)-1-phenyl-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine.
What is the SMILES notation for (E)-1-phenyl-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine?
The canonical SMILES for (E)-1-phenyl-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine is FC(F)(F)c1cccc(Oc2nnc(C(F)(F)F)n2/N=C/c2ccccc2)c1.
What is the InChIKey of (E)-1-phenyl-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine?
The InChIKey is CMILSSSZVJALNL-YSURURNPSA-N. The full InChI is InChI=1S/C17H10F6N4O/c18-16(19,20)12-7-4-8-13(9-12)28-15-26-25-14(17(21,22)23)27(15)24-10-11-5-2-1-3-6-11/h1-10H/b24-10+.
What are the key properties of (E)-1-phenyl-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine?
(E)-1-phenyl-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine has a molecular weight of 400.28 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-phenyl-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine is sourced from PubChem (CID 139222755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).