Geometry & MOs

Info

ID:	40496
PubChem CID:	8144233
Reduced:	O3N4C15H19 (1)
Stoich.:	A3B4C15D19 (1)
Weight, g/mol:	394.206542
ΔH_f, kcal/mol:	-64.66
Dipole, Da:	4.35
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.762744
Charge, e:	1

Chem-info

IUPAC name:

5-benzyl-4-ethyl-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CN1C(=O)C(=O)N(C1=O)C[NH+]2CCN(CC2)C3=CC=CC=C3

DOS

IR

Vibrations