Geometry & MOs

Info

ID:	41306
PubChem CID:	8145636
Reduced:	N3O3C25H33 (1)
Stoich.:	A3B3C25D33 (1)
Weight, g/mol:	398.18147
ΔH_f, kcal/mol:	-85.83
Dipole, Da:	7.93
IP(EA), eV:	-8.52(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@H](C)C1=CC=C(C=C1)[C@H](C(C)C)NCC2=NC(=O)C3=CC(=C(C=C3N2)OC)OC

DOS

IR

Vibrations