Geometry & MOs

Info

ID:	40450
PubChem CID:	8144150
Reduced:	SN5C20H23 (1)
Stoich.:	AB5C20D23 (1)
Weight, g/mol:	392.190892
ΔH_f, kcal/mol:	108.13
Dipole, Da:	4.54
IP(EA), eV:	-8.3(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=NN(C(=S)N1C2=CC=CC=C2)CN3CCN(CC3)C4=CC=CC=C4

DOS

IR

Vibrations