Geometry & MOs

Info

ID:	40475
PubChem CID:	8144199
Reduced:	OSN5C22H28 (1)
Stoich.:	ABC5D22E28 (1)
Weight, g/mol:	422.201457
ΔH_f, kcal/mol:	75.18
Dipole, Da:	6.22
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.801509
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN1C(=NN(C1=S)C[NH+]2CCN(CC2)C3=CC=CC=C3)C4=CC=C(C=C4)OC

DOS

IR

Vibrations