Geometry & MOs

Info

ID:	250789
PubChem CID:	103099059
Reduced:	BrH5N6C8 (1)
Stoich.:	AB5C6D8 (1)
Weight, g/mol:	304.00721
ΔH_f, kcal/mol:	119.59
Dipole, Da:	4.0
IP(EA), eV:	-9.15(-1.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

Drug info:

PubChemData

Smile

C1=CC(=C(N=C1)N2C(=NC(=N2)N)Br)C#N

DOS

IR

Vibrations