Geometry & MOs

Info

ID:	41432
PubChem CID:	8145870
Reduced:	O3N4C19H28 (1)
Stoich.:	A3B4C19D28 (1)
Weight, g/mol:	414.15192
ΔH_f, kcal/mol:	-111.41
Dipole, Da:	2.34
IP(EA), eV:	-8.75(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-methyl-4-(3-methylphenyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CC(C)CNC(=O)C(=O)N/N=C(\C)/CC(=O)NC1=CC=C(C=C1)C(C)C

DOS

IR

Vibrations