Geometry & MOs

Info

ID:	40396
PubChem CID:	8144040
Reduced:	O3N4C18H23 (1)
Stoich.:	A3B4C18D23 (1)
Weight, g/mol:	366.175242
ΔH_f, kcal/mol:	-40.72
Dipole, Da:	10.26
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755547
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN(CC)C(=O)C[NH+](C)CC1=NC(=O)C2=C(N1)C3=CC=CC=C3O2

DOS

IR

Vibrations