Geometry & MOs

Info

ID:	166487
PubChem CID:	74698488
Reduced:	FSO3N4H16C18 (1)
Stoich.:	ABC3D4E16F18 (1)
Weight, g/mol:	311.076671
ΔH_f, kcal/mol:	8.42
Dipole, Da:	9.37
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.948552
Charge, e:	-1

Chem-info

IUPAC name:

5-(4-fluorophenyl)-4-[(2-methylphenyl)methylideneamino]-1,2,4-triazole-3-thiolate

Drug info:

PubChemData

Smile

COC1=C(C(=C(C=C1)C=NN2C(=NN=C2[S-])C3=CC=C(C=C3)F)OC)OC

DOS

IR

Vibrations