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

C17H8Cl2F6N4O — CID 139222762

IUPAC(E)-1-(2,4-dichlorophenyl)-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/c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C17H8Cl2F6N4O/c18-11-5-4-9(13(19)7-11)8-26-29-14(17(23,24)25)27-28-15(29)30-12-3-1-2-10(6-12)16(20,21)22/h1-8H/b26-8+
InChIKeyQOMBEURKFIUCOI-MWRNPHMMSA-N
MW469.17 g/mol
LogP6.30
Rot. Bonds4

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

(E)-1-(2,4-dichlorophenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine (PubChem CID 139222762) has the molecular formula C17H8Cl2F6N4O and a molecular weight of 469.17 g/mol. Its IUPAC name is (E)-1-(2,4-dichlorophenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine.

Molecular Properties

Compound Name(E)-1-(2,4-dichlorophenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine
PubChem CID139222762
Molecular FormulaC17H8Cl2F6N4O
Molecular Weight469.17 g/mol
Exact Mass468.00
IUPAC Name(E)-1-(2,4-dichlorophenyl)-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/c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C17H8Cl2F6N4O/c18-11-5-4-9(13(19)7-11)8-26-29-14(17(23,24)25)27-28-15(29)30-12-3-1-2-10(6-12)16(20,21)22/h1-8H/b26-8+
InChIKeyQOMBEURKFIUCOI-MWRNPHMMSA-N
XLogP6.30
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.17
LogP ≤ 56.30
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

(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-phenyl-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine
CID 139222755
(E)-1-(2-fluorophenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine
CID 139222761
(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
N-[(E)-{3-[(2,4-dichlorobenzyl)oxy]phenyl}methylidene]-4H-1,2,4-triazol-4-amine
CID 5349908
1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 880348
1-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine
CID 4019136
(Z)-1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 5415368

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,4-dichlorophenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine?
The IUPAC name of (E)-1-(2,4-dichlorophenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine (CID 139222762) is (E)-1-(2,4-dichlorophenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine.
What is the SMILES notation for (E)-1-(2,4-dichlorophenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine?
The canonical SMILES for (E)-1-(2,4-dichlorophenyl)-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/c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of (E)-1-(2,4-dichlorophenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine?
The InChIKey is QOMBEURKFIUCOI-MWRNPHMMSA-N. The full InChI is InChI=1S/C17H8Cl2F6N4O/c18-11-5-4-9(13(19)7-11)8-26-29-14(17(23,24)25)27-28-15(29)30-12-3-1-2-10(6-12)16(20,21)22/h1-8H/b26-8+.
What are the key properties of (E)-1-(2,4-dichlorophenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine?
(E)-1-(2,4-dichlorophenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine has a molecular weight of 469.17 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,4-dichlorophenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine is sourced from PubChem (CID 139222762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).