Geometry & MOs

Info

ID:	301685
PubChem CID:	123091684
Reduced:	FSO4N5H22C25 (1)
Stoich.:	ABC4D5E22F25 (1)
Weight, g/mol:	484.13448
ΔH_f, kcal/mol:	41.96
Dipole, Da:	7.43
IP(EA), eV:	-9.14(-2.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[3-[(3-fluorophenyl)methylsulfanyl]-5-(2-phenylethyl)-1,2,4-triazol-4-yl]-1-[4-(trifluoromethyl)phenyl]methanimine

Drug info:

PubChemData

Smile

COC1=C/C(=C\NN2C(=NN=C2SCC3=CC(=CC=C3)F)CCC4=CC=CC=C4)/C=C(C1=O)[N+](=O)[O-]

DOS

IR

Vibrations