Geometry & MOs

Info

ID:	41135
PubChem CID:	8145335
Reduced:	N4O4C18H25 (1)
Stoich.:	A4B4C18D25 (1)
Weight, g/mol:	426.196371
ΔH_f, kcal/mol:	-114.82
Dipole, Da:	11.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.773381
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN1C(=O)C(=O)N(C1=O)C[NH+]2CCN(CC2)C3=CC=CC=C3OCC

DOS

IR

Vibrations