Geometry & MOs

Info

ID:	41040
PubChem CID:	8145159
Reduced:	SO2N5C22H28 (1)
Stoich.:	AB2C5D22E28 (1)
Weight, g/mol:	424.217107
ΔH_f, kcal/mol:	49.87
Dipole, Da:	3.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.816792
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC1=CC=CC=C1N2CC[NH+](CC2)CN3C(=S)N(C=N3)C4=CC(=CC=C4)OC

DOS

IR

Vibrations