Geometry & MOs

Info

ID:	132631
PubChem CID:	51389005
Reduced:	O3N4C13H15 (1)
Stoich.:	A3B4C13D15 (1)
Weight, g/mol:	298.081422
ΔH_f, kcal/mol:	15.81
Dipole, Da:	4.44
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.775138
Charge, e:	-1

Chem-info

IUPAC name:

4-(2,6-dimethylphenyl)-5-(2-fluorophenyl)-1,2,4-triazole-3-thiolate

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C(=O)NCCC[N+]2=CNC=C2)[N+](=O)[O-]

DOS

IR

Vibrations