Geometry & MOs

Info

ID:	40526
PubChem CID:	8144273
Reduced:	N3O3H17C22 (1)
Stoich.:	A3B3C17D22 (1)
Weight, g/mol:	366.175242
ΔH_f, kcal/mol:	21.03
Dipole, Da:	7.78
IP(EA), eV:	-9.1(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)[C@@H](C2=CC=CO2)NCC3=NC(=O)C4=C(N3)C5=CC=CC=C5O4

DOS

IR

Vibrations