Geometry & MOs

Info

ID:	301263
PubChem CID:	123071383
Reduced:	BrFSN4H14C17 (1)
Stoich.:	ABCD4E14F17 (1)
Weight, g/mol:	408.10318
ΔH_f, kcal/mol:	85.92
Dipole, Da:	4.64
IP(EA), eV:	-8.81(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=NN=C(N1/N=C\C2=CC(=CC=C2)Br)SCC3=CC=C(C=C3)F

DOS

IR

Vibrations