Geometry & MOs

Info

ID:	301297
PubChem CID:	123071417
Reduced:	BrFSO2N4C20H20 (1)
Stoich.:	ABCD2E4F20G20 (1)
Weight, g/mol:	490.183875
ΔH_f, kcal/mol:	5.39
Dipole, Da:	4.96
IP(EA), eV:	-8.97(-1.22)
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-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methanimine

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations