Geometry & MOs

Info

ID:	40498
PubChem CID:	8144236
Reduced:	SN5C22H27 (1)
Stoich.:	AB5C22D27 (1)
Weight, g/mol:	395.201791
ΔH_f, kcal/mol:	89.65
Dipole, Da:	4.51
IP(EA), eV:	-8.15(-0.15)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN1C(=NN(C1=S)CN2CCN(CC2)C3=CC=CC=C3)CC4=CC=CC=C4

DOS

IR

Vibrations