Geometry & MOs

Info

ID:	301278
PubChem CID:	123071398
Reduced:	FSO3N4C22H25 (1)
Stoich.:	ABC3D4E22F25 (1)
Weight, g/mol:	448.03687
ΔH_f, kcal/mol:	-40.54
Dipole, Da:	3.48
IP(EA), eV:	-8.35(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-1-(5-bromo-2-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(=C(C(=C2)OC)OCC)OC)SCC3=CC=C(C=C3)F

DOS

IR

Vibrations