Geometry & MOs

Info

ID:	250779
PubChem CID:	103098991
Reduced:	BrON6C8H9 (1)
Stoich.:	ABC6D8E9 (1)
Weight, g/mol:	342.88912
ΔH_f, kcal/mol:	48.09
Dipole, Da:	3.33
IP(EA), eV:	-9.09(-1.13)
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-bromobenzonitrile

Drug info:

PubChemData

Smile

CCOC1=NC(=NC=C1)N2C(=NC(=N2)N)Br

DOS

IR

Vibrations