Geometry & MOs

Info

ID:	41201
PubChem CID:	8145443
Reduced:	FSO3N4H19C20 (1)
Stoich.:	ABC3D4E19F20 (1)
Weight, g/mol:	398.18147
ΔH_f, kcal/mol:	-37.58
Dipole, Da:	4.18
IP(EA), eV:	-8.47(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

C1CN(CCN1CN2C(=S)OC(=N2)C3=CC4=C(C=C3)OCO4)C5=CC=C(C=C5)F

DOS

IR

Vibrations