Geometry & MOs

Info

ID:	41136
PubChem CID:	8145337
Reduced:	SO2N5C22H28 (1)
Stoich.:	AB2C5D22E28 (1)
Weight, g/mol:	425.188546
ΔH_f, kcal/mol:	32.72
Dipole, Da:	3.67
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.102388
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations