Geometry & MOs

Info

ID:	170067
PubChem CID:	75192613
Reduced:	FSN3O3C12H14 (1)
Stoich.:	ABC3D3E12F14 (1)
Weight, g/mol:	239.071505
ΔH_f, kcal/mol:	-132.47
Dipole, Da:	8.34
IP(EA), eV:	-9.89(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

8-amino-6-tert-butyl-3-sulfanylidene-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-ium-7-one

Drug info:

PubChemData

Smile

C1=CC(=CC=C1CSC2NC(=O)C(NN2)CC(=O)O)F

DOS

IR

Vibrations