Geometry & MOs

Info

ID:	41064
PubChem CID:	8145198
Reduced:	ClN3O3C21H22 (1)
Stoich.:	AB3C3D21E22 (1)
Weight, g/mol:	402.142228
ΔH_f, kcal/mol:	-50.91
Dipole, Da:	5.05
IP(EA), eV:	-8.98(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC1=CC=CC=C1N2CCN(CC2)CN3C4=C(C=C(C=C4)Cl)C(=O)C3=O

DOS

IR

Vibrations