Geometry & MOs

Info

ID:	132633
PubChem CID:	51389030
Reduced:	FSO2N3H13C16 (1)
Stoich.:	ABC2D3E13F16 (1)
Weight, g/mol:	326.112722
ΔH_f, kcal/mol:	7.27
Dipole, Da:	8.81
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.861067
Charge, e:	-1

Chem-info

IUPAC name:

4-(4-butylphenyl)-5-(2-fluorophenyl)-1,2,4-triazole-3-thiolate

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)N2C(=NN=C2[S-])C3=CC=CC=C3F)OC

DOS

IR

Vibrations