Geometry & MOs

Info

ID:	41386
PubChem CID:	8145772
Reduced:	ClOSN4C19H19 (1)
Stoich.:	ABCD4E19F19 (1)
Weight, g/mol:	414.15192
ΔH_f, kcal/mol:	62.41
Dipole, Da:	5.2
IP(EA), eV:	-8.76(-1.02)
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-(4-methylphenyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

C1CN(CCN1CN2C(=S)OC(=N2)C3=CC=CC=C3)C4=CC(=CC=C4)Cl

DOS

IR

Vibrations