Geometry & MOs

Info

ID:	41407
PubChem CID:	8145823
Reduced:	ClN3O3C18H18 (1)
Stoich.:	AB3C3D18E18 (1)
Weight, g/mol:	364.13627
ΔH_f, kcal/mol:	-75.73
Dipole, Da:	6.93
IP(EA), eV:	-9.07(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C/C(=N/NC(=O)C1=CC=CC=C1O)/CC(=O)NCC2=CC=C(C=C2)Cl

DOS

IR

Vibrations