Geometry & MOs

Info

ID:	129280
PubChem CID:	51072163
Reduced:	BrN2O2S2C9H13 (1)
Stoich.:	AB2C2D2E9F13 (1)
Weight, g/mol:	311.118925
ΔH_f, kcal/mol:	-60.7
Dipole, Da:	5.47
IP(EA), eV:	-9.52(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline;hydrochloride

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)S(=O)(=O)CCSC(=N)N.Br

DOS

IR

Vibrations