Geometry & MOs

Info

ID:	41382
PubChem CID:	8145761
Reduced:	Cl2O2N3H18C19 (1)
Stoich.:	A2B2C3D18E19 (1)
Weight, g/mol:	392.077041
ΔH_f, kcal/mol:	-10.11
Dipole, Da:	7.36
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.794136
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1CN2C3=C(C=C(C=C3)Cl)C(=O)C2=O)C4=CC(=CC=C4)Cl

DOS

IR

Vibrations