Geometry & MOs

Info

ID:	40485
PubChem CID:	8144219
Reduced:	O3N4C18H24 (1)
Stoich.:	A3B4C18D24 (1)
Weight, g/mol:	382.170157
ΔH_f, kcal/mol:	-89.2
Dipole, Da:	2.84
IP(EA), eV:	-8.36(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)CN1C(=O)C(=O)N(C1=O)CN2CCN(CC2)C3=CC=CC=C3

DOS

IR

Vibrations