Geometry & MOs

Info

ID:	312978
PubChem CID:	126610594
Reduced:	SF3O3N6H13C16 (1)
Stoich.:	AB3C3D6E13F16 (1)
Weight, g/mol:	373.084475
ΔH_f, kcal/mol:	-86.09
Dipole, Da:	4.41
IP(EA), eV:	-9.3(-2.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(=O)CSC1=NNC(=N1)C2=CC(=CC(=C2)C3=CC(=NN3C)C(F)(F)F)[N+](=O)[O-]

DOS

IR

Vibrations