Geometry & MOs

Info

ID:	312934
PubChem CID:	126610154
Reduced:	OSF3N4H9C11 (1)
Stoich.:	ABC3D4E9F11 (1)
Weight, g/mol:	337.065176
ΔH_f, kcal/mol:	-112.67
Dipole, Da:	5.04
IP(EA), eV:	-8.98(-1.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[5-[5-(4-chlorophenyl)furan-2-yl]-1,2,4-triazolidin-3-yl]sulfanyl]propan-2-one

Drug info:

PubChemData

Smile

CC(=O)CSC1=NNC(=N1)C2=CN=C(C=C2)C(F)(F)F

DOS

IR

Vibrations