Geometry & MOs

Info

ID:	41418
PubChem CID:	8145849
Reduced:	OSN4C22H28 (1)
Stoich.:	ABC4D22E28 (1)
Weight, g/mol:	400.13627
ΔH_f, kcal/mol:	46.17
Dipole, Da:	6.32
IP(EA), eV:	-8.68(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1CCCC[C@@H]1N2C(=NN=C2SCC3=C(ON=C3C)C)C4=CC=CC(=C4)C

DOS

IR

Vibrations