Geometry & MOs

Info

ID:	250760
PubChem CID:	103098902
Reduced:	BrSH3C4N6 (1)
Stoich.:	ABC3D4E6 (1)
Weight, g/mol:	321.03376
ΔH_f, kcal/mol:	105.12
Dipole, Da:	2.04
IP(EA), eV:	-9.32(-1.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3-amino-5-bromo-1,2,4-triazol-1-yl)-5,6-diethylpyridazine-4-carbonitrile

Drug info:

PubChemData

Smile

C1=NSC(=N1)N2C(=NC(=N2)N)Br

DOS

IR

Vibrations