Geometry & MOs

Info

ID:	41070
PubChem CID:	8145205
Reduced:	NOH11C14 (2)
Stoich.:	ABC11D14 (2)
Weight, g/mol:	410.201457
ΔH_f, kcal/mol:	66.86
Dipole, Da:	2.86
IP(EA), eV:	-8.14(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1[C@H](N(N=C1C2=CC=C(C=C2)C3=CC=CC=C3)C4=CC=CC=C4)C5=CC6=C(C=C5)OCO6

DOS

IR

Vibrations