Geometry & MOs

Info

ID:	41415
PubChem CID:	8145845
Reduced:	ClOSN6H13C17 (1)
Stoich.:	ABCD6E13F17 (1)
Weight, g/mol:	414.15192
ΔH_f, kcal/mol:	99.77
Dipole, Da:	4.01
IP(EA), eV:	-9.27(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@H](C1=NC(=O)C2=CC=CC=C2N1)SC3=NN=NN3C4=CC(=CC=C4)Cl

DOS

IR

Vibrations