Geometry & MOs

Info

ID:	41261
PubChem CID:	8145552
Reduced:	FSN4C19H22 (1)
Stoich.:	ABC4D19E22 (1)
Weight, g/mol:	410.18147
ΔH_f, kcal/mol:	46.54
Dipole, Da:	3.25
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.792552
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C2=CC=CC=C2N(C1=S)C[NH+]3CCN(CC3)C4=CC=C(C=C4)F

DOS

IR

Vibrations