Geometry & MOs

Info

ID:	41041
PubChem CID:	8145161
Reduced:	OSN5C23H30 (1)
Stoich.:	ABC5D23E30 (1)
Weight, g/mol:	423.209282
ΔH_f, kcal/mol:	68.49
Dipole, Da:	2.52
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.811089
Charge, e:	0

Chem-info

IUPAC name:

4-(2,4-dimethylphenyl)-2-[[4-(2-ethoxyphenyl)piperazin-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=C(C=C(C=C4)C)C

DOS

IR

Vibrations