Geometry & MOs

Info

ID:	27704
PubChem CID:	823157
Reduced:	ClSO3N4H9C11 (1)
Stoich.:	ABC3D4E9F11 (1)
Weight, g/mol:	305.069494
ΔH_f, kcal/mol:	16.36
Dipole, Da:	2.93
IP(EA), eV:	-8.76(-1.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1,3-dimethyl-6-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylpyrimidine-2,4-dione

Drug info:

PubChemData

Smile

COC1=C(C(=NC=N1)SC2=C(C=C(C=C2)Cl)[N+](=O)[O-])N

DOS

IR

Vibrations