Geometry & MOs

Info

ID:	41424
PubChem CID:	8145857
Reduced:	OSN4C22H28 (1)
Stoich.:	ABC4D22E28 (1)
Weight, g/mol:	416.131184
ΔH_f, kcal/mol:	41.86
Dipole, Da:	6.04
IP(EA), eV:	-8.74(-0.42)
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-methoxyphenyl)-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