Geometry & MOs

Info

ID:	41300
PubChem CID:	8145627
Reduced:	FSN5C21H25 (1)
Stoich.:	ABC5D21E25 (1)
Weight, g/mol:	397.173645
ΔH_f, kcal/mol:	54.91
Dipole, Da:	2.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.108741
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)C2=NC(=S)N(N2)C[NH+]3CCN(CC3)C4=CC=C(C=C4)F

DOS

IR

Vibrations