Geometry & MOs

Info

ID:	307411
PubChem CID:	125299839
Reduced:	FSO3N4C20H23 (1)
Stoich.:	ABC3D4E20F23 (1)
Weight, g/mol:	303.04261
ΔH_f, kcal/mol:	-83.04
Dipole, Da:	5.69
IP(EA), eV:	-9.25(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-[(4-nitrophenyl)methylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

Drug info:

PubChemData

Smile

CN1CCN=C1S(=O)(=O)C2CCN(CC2)C(=O)C3=NC=C(C3)C4=CC=C(C=C4)F

DOS

IR

Vibrations