Geometry & MOs

Info

ID:	41402
PubChem CID:	8145817
Reduced:	OSCl2N6H10C16 (1)
Stoich.:	ABC2D6E10F16 (1)
Weight, g/mol:	414.15192
ΔH_f, kcal/mol:	97.31
Dipole, Da:	3.11
IP(EA), eV:	-9.65(-1.63)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)Cl)N2C(=NN=N2)SCC3=NC(=O)C4=C(N3)C=C(C=C4)Cl

DOS

IR

Vibrations