Geometry & MOs

Info

ID:	41411
PubChem CID:	8145833
Reduced:	ClFSN5C20H21 (1)
Stoich.:	ABCD5E20F21 (1)
Weight, g/mol:	414.15192
ΔH_f, kcal/mol:	53.46
Dipole, Da:	7.31
IP(EA), eV:	-8.37(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C(=NN(C1=S)CN2CCN(CC2)C3=CC(=CC=C3)Cl)C4=CC=CC=C4F

DOS

IR

Vibrations