Geometry & MOs

Info

ID:	50252
PubChem CID:	12012768
Reduced:	SF3O3N4H11C12 (1)
Stoich.:	AB3C3D4E11F12 (1)
Weight, g/mol:	286.034746
ΔH_f, kcal/mol:	-171.77
Dipole, Da:	12.87
IP(EA), eV:	-9.75(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5R,7R)-7-methylsulfonyl-5-(trifluoromethyl)-6,7-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-ol

Drug info:

PubChemData

Smile

C1[C@H](N2C(=N[C@@]1(C(F)(F)F)O)N=CN2)S(=O)(=O)C3=CC=CC=C3

DOS

IR

Vibrations