Geometry & MOs

Info

ID:	40470
PubChem CID:	8144194
Reduced:	SO2N3C24H27 (1)
Stoich.:	AB2C3D24E27 (1)
Weight, g/mol:	396.185807
ΔH_f, kcal/mol:	-16.35
Dipole, Da:	2.84
IP(EA), eV:	-8.62(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@H](C)CC1=C(SC2=C1C(=O)NC(=N2)CN[C@H](C3=CC=CC=C3)C4=CC=CO4)C

DOS

IR

Vibrations