Geometry & MOs

Info

ID:	318284
PubChem CID:	126650263
Reduced:	IF3H3N3C7 (1)
Stoich.:	AB3C3D3E7 (1)
Weight, g/mol:	438.070652
ΔH_f, kcal/mol:	-42.2
Dipole, Da:	1.71
IP(EA), eV:	-9.63(-1.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-4-(trifluoromethoxy)benzonitrile

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1C(F)(F)F)N=[N+]=[N-])I

DOS

IR

Vibrations