Geometry & MOs

Info

ID:	440813
PubChem CID:	135231621
Reduced:	OF3N3C6H12 (1)
Stoich.:	AB3C3D6E12 (1)
Weight, g/mol:	533.182079
ΔH_f, kcal/mol:	-201.2
Dipole, Da:	3.4
IP(EA), eV:	-8.86(0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[3-methyl-2-[[3-(4-methylpiperazin-1-yl)sulfanylphenyl]methyl]-1,5-dihydro-1,2,4-triazol-5-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

Drug info:

PubChemData

Smile

CC(N(C)/N=C(/C)\N)OC(F)(F)F

DOS

IR

Vibrations