Geometry & MOs

Info

ID:	307813
PubChem CID:	125309519
Reduced:	SO2N4C21H24 (1)
Stoich.:	AB2C4D21E24 (1)
Weight, g/mol:	340.056088
ΔH_f, kcal/mol:	12.55
Dipole, Da:	3.25
IP(EA), eV:	-8.53(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5R,6S)-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5,6-dimethyl-5,6-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NC1CCN(CC1)C2=NN=C(C2)C3=CC=CS3)OC4=CC=CC=C4

DOS

IR

Vibrations