Geometry & MOs

Info

ID:	41168
PubChem CID:	8145391
Reduced:	ClFSN5C19H19 (1)
Stoich.:	ABCD5E19F19 (1)
Weight, g/mol:	398.18147
ΔH_f, kcal/mol:	58.41
Dipole, Da:	2.39
IP(EA), eV:	-8.46(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CN(CCN1CN2C(=S)N(C=N2)C3=CC(=CC=C3)Cl)C4=CC=C(C=C4)F

DOS

IR

Vibrations