Geometry & MOs

Info

ID:	41336
PubChem CID:	8145680
Reduced:	FSN6C21H25 (1)
Stoich.:	ABC6D21E25 (1)
Weight, g/mol:	398.18147
ΔH_f, kcal/mol:	63.03
Dipole, Da:	3.09
IP(EA), eV:	-8.5(-0.99)
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-(3-methylphenyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CCCN1C(=NN(C1=S)CN2CCN(CC2)C3=CC=C(C=C3)F)C4=CC=NC=C4

DOS

IR

Vibrations