Geometry & MOs

Info

ID:	41310
PubChem CID:	8145643
Reduced:	O2N3C25H29 (1)
Stoich.:	A2B3C25D29 (1)
Weight, g/mol:	384.16582
ΔH_f, kcal/mol:	-15.83
Dipole, Da:	8.28
IP(EA), eV:	-8.96(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5-(4-methylphenyl)-1H-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=C(N2)C4=CC=CC=C4O3

DOS

IR

Vibrations