Geometry & MOs

Info

ID:	41299
PubChem CID:	8145625
Reduced:	FSN5C23H28 (1)
Stoich.:	ABC5D23E28 (1)
Weight, g/mol:	398.18147
ΔH_f, kcal/mol:	41.42
Dipole, Da:	6.31
IP(EA), eV:	-8.29(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCN1C(=NN(C1=S)CN2CCN(CC2)C3=CC=C(C=C3)F)C4=CC=CC(=C4)C

DOS

IR

Vibrations