Geometry & MOs

Info

ID:	40458
PubChem CID:	8144164
Reduced:	FON3H18C20 (1)
Stoich.:	ABC3D18E20 (1)
Weight, g/mol:	406.206542
ΔH_f, kcal/mol:	8.76
Dipole, Da:	6.86
IP(EA), eV:	-8.98(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC/C(=N\NC(=O)C1=NC2=CC=CC=C2C=C1)/C3=CC=C(C=C3)F

DOS

IR

Vibrations