Geometry & MOs

Info

ID:	41166
PubChem CID:	8145389
Reduced:	ClN2O4C20H21 (1)
Stoich.:	AB2C4D20E21 (1)
Weight, g/mol:	404.111198
ΔH_f, kcal/mol:	-131.14
Dipole, Da:	3.68
IP(EA), eV:	-8.8(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1[C@@H](OC2=CC=CC=C2O1)CNC(=O)CCCNC(=O)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations