Geometry & MOs

Info

ID:	41277
PubChem CID:	8145593
Reduced:	FSN5C22H24 (1)
Stoich.:	ABC5D22E24 (1)
Weight, g/mol:	401.148573
ΔH_f, kcal/mol:	83.83
Dipole, Da:	4.17
IP(EA), eV:	-8.38(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC1C2=NN(C(=S)N2C3=CC=CC=C3)CN4CCN(CC4)C5=CC=C(C=C5)F

DOS

IR

Vibrations