Geometry & MOs

Info

ID:	312984
PubChem CID:	126610606
Reduced:	FSN3O3C12H12 (1)
Stoich.:	ABC3D3E12F12 (1)
Weight, g/mol:	269.043439
ΔH_f, kcal/mol:	-64.44
Dipole, Da:	5.91
IP(EA), eV:	-8.11(-1.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[5-(3,4-difluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

Drug info:

PubChemData

Smile

CC(=O)CSC1=N/C(=C\2/C=C(C(=O)C(=C2)F)OC)/NN1

DOS

IR

Vibrations