Geometry & MOs

Info

ID:	41067
PubChem CID:	8145202
Reduced:	SO2N4C21H24 (1)
Stoich.:	AB2C4D21E24 (1)
Weight, g/mol:	424.217107
ΔH_f, kcal/mol:	25.8
Dipole, Da:	5.15
IP(EA), eV:	-8.65(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC1=CC=CC=C1N2CCN(CC2)CN3C(=S)OC(=N3)C4=CC=CC=C4

DOS

IR

Vibrations