Geometry & MOs

Info

ID:	41284
PubChem CID:	8145602
Reduced:	SF2N5C20H21 (1)
Stoich.:	AB2C5D20E21 (1)
Weight, g/mol:	398.18147
ΔH_f, kcal/mol:	17.59
Dipole, Da:	6.74
IP(EA), eV:	-8.33(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C(=NN(C1=S)CN2CCN(CC2)C3=CC=C(C=C3)F)C4=CC=CC=C4F

DOS

IR

Vibrations