Geometry & MOs

Info

ID:	121925
PubChem CID:	50786618
Reduced:	FSO3N4H17C20 (1)
Stoich.:	ABC3D4E17F20 (1)
Weight, g/mol:	446.061567
ΔH_f, kcal/mol:	-31.03
Dipole, Da:	4.09
IP(EA), eV:	-8.45(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-(3,4-dimethoxyphenyl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C2=NN3C(=C2)C(=O)NN=C3SCC4=CC(=CC=C4)F)OC

DOS

IR

Vibrations