N-[(E)-1-chloro-2-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]ethenyl]methanimine

C7H6ClF3N4 — CID 155364720

IUPACN-[(E)-1-chloro-2-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]ethenyl]methanimine
SMILESC=N/C(Cl)=C\n1c(C)nnc1C(F)(F)F
InChIInChI=1S/C7H6ClF3N4/c1-4-13-14-6(7(9,10)11)15(4)3-5(8)12-2/h3H,2H2,1H3/b5-3-
InChIKeyWPKWUEJMKMRQLV-HYXAFXHYSA-N
MW238.60 g/mol
LogP2.30
Rot. Bonds2

About N-[(E)-1-chloro-2-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]ethenyl]methanimine

N-[(E)-1-chloro-2-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]ethenyl]methanimine (PubChem CID 155364720) has the molecular formula C7H6ClF3N4 and a molecular weight of 238.60 g/mol. Its IUPAC name is N-[(E)-1-chloro-2-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]ethenyl]methanimine.

Molecular Properties

Compound NameN-[(E)-1-chloro-2-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]ethenyl]methanimine
PubChem CID155364720
Molecular FormulaC7H6ClF3N4
Molecular Weight238.60 g/mol
Exact Mass238.02
IUPAC NameN-[(E)-1-chloro-2-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]ethenyl]methanimine
SMILESC=N/C(Cl)=C\n1c(C)nnc1C(F)(F)F
InChIInChI=1S/C7H6ClF3N4/c1-4-13-14-6(7(9,10)11)15(4)3-5(8)12-2/h3H,2H2,1H3/b5-3-
InChIKeyWPKWUEJMKMRQLV-HYXAFXHYSA-N
XLogP2.30
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.60
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(E)-1-chloro-2-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]ethenyl]methanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethenyl-1-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]ethanimine
CID 141951056
N-[(E)-1-chloro-2-[3-[chloro(difluoro)methyl]-5-methyl-1,2,4-triazol-4-yl]ethenyl]methanimine
CID 156455412
N-[(E)-1-chloro-2-[3-(difluoromethyl)-5-methyl-1,2,4-triazol-4-yl]ethenyl]methanimine
CID 156455423
3-Chloro-5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 63384884
3-Chloro-5-methyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 63385112
3-(Chloromethyl)-4-ethyl-5-(trifluoromethyl)-1,2,4-triazole
CID 115398138
3-Chloro-4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole
CID 115408777

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-chloro-2-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]ethenyl]methanimine?
The IUPAC name of N-[(E)-1-chloro-2-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]ethenyl]methanimine (CID 155364720) is N-[(E)-1-chloro-2-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]ethenyl]methanimine.
What is the SMILES notation for N-[(E)-1-chloro-2-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]ethenyl]methanimine?
The canonical SMILES for N-[(E)-1-chloro-2-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]ethenyl]methanimine is C=N/C(Cl)=C\n1c(C)nnc1C(F)(F)F.
What is the InChIKey of N-[(E)-1-chloro-2-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]ethenyl]methanimine?
The InChIKey is WPKWUEJMKMRQLV-HYXAFXHYSA-N. The full InChI is InChI=1S/C7H6ClF3N4/c1-4-13-14-6(7(9,10)11)15(4)3-5(8)12-2/h3H,2H2,1H3/b5-3-.
What are the key properties of N-[(E)-1-chloro-2-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]ethenyl]methanimine?
N-[(E)-1-chloro-2-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]ethenyl]methanimine has a molecular weight of 238.60 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-chloro-2-[3-methyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]ethenyl]methanimine is sourced from PubChem (CID 155364720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).