Geometry & MOs

Info

ID:	138077
PubChem CID:	52308462
Reduced:	FSO3N6C16H16 (1)
Stoich.:	ABC3D6E16F16 (1)
Weight, g/mol:	419.069968
ΔH_f, kcal/mol:	-2.2
Dipole, Da:	0.37
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.791171
Charge, e:	0

Chem-info

IUPAC name:

1-(4-fluorophenyl)-5-methyl-N-[(4-nitrophenyl)methylsulfonyl]-1,2,4-triazole-3-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C(=NN1C)C)S(=O)(=O)N=C(C2=NN(C(=N2)C)C3=CC=C(C=C3)F)[O-]

DOS

IR

Vibrations