Geometry & MOs

Info

ID:	301272
PubChem CID:	123071392
Reduced:	SF4N4H16C19 (1)
Stoich.:	AB4C4D16E19 (1)
Weight, g/mol:	448.03687
ΔH_f, kcal/mol:	-80.54
Dipole, Da:	5.63
IP(EA), eV:	-8.88(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=NN=C(N1/N=C\C2=CC=CC=C2C(F)(F)F)SCC3=CC=C(C=C3)F

DOS

IR

Vibrations