N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanimine

C13H12F4N4O — CID 4775945

IUPACN-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanimine
SMILESCc1nnc(C)n1N=Cc1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C13H12F4N4O/c1-8-19-20-9(2)21(8)18-7-10-4-3-5-11(6-10)22-13(16,17)12(14)15/h3-7,12H,1-2H3
InChIKeyYDMDZJQFPLHCHP-UHFFFAOYSA-N
MW316.26 g/mol
LogP3.01
Rot. Bonds5

About N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanimine

N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanimine (PubChem CID 4775945) has the molecular formula C13H12F4N4O and a molecular weight of 316.26 g/mol. Its IUPAC name is N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanimine.

Molecular Properties

Compound NameN-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanimine
PubChem CID4775945
Molecular FormulaC13H12F4N4O
Molecular Weight316.26 g/mol
Exact Mass316.09
IUPAC NameN-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanimine
SMILESCc1nnc(C)n1N=Cc1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C13H12F4N4O/c1-8-19-20-9(2)21(8)18-7-10-4-3-5-11(6-10)22-13(16,17)12(14)15/h3-7,12H,1-2H3
InChIKeyYDMDZJQFPLHCHP-UHFFFAOYSA-N
XLogP3.01
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', '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
(E)-4-(((3,5-dimethyl-4H-1,2,4-triazol-4-yl)imino)methyl)-2-ethoxyphenol
CID 135457661
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine
CID 9554680
3,5-Dimethyl-N-(3-phenoxybenzylidene)-4H-1,2,4-triazol-4-amine
CID 9555293
N-[(1E)-(4-ethoxy-3-methoxyphenyl)methylene]-3,5-dimethyl-4H-1,2,4-triazol-4-amine
CID 9660131
(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

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanimine?
The IUPAC name of N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanimine (CID 4775945) is N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanimine.
What is the SMILES notation for N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanimine?
The canonical SMILES for N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanimine is Cc1nnc(C)n1N=Cc1cccc(OC(F)(F)C(F)F)c1.
What is the InChIKey of N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanimine?
The InChIKey is YDMDZJQFPLHCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4N4O/c1-8-19-20-9(2)21(8)18-7-10-4-3-5-11(6-10)22-13(16,17)12(14)15/h3-7,12H,1-2H3.
What are the key properties of N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanimine?
N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanimine has a molecular weight of 316.26 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanimine is sourced from PubChem (CID 4775945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).