Geometry & MOs

Info

ID:	250764
PubChem CID:	103098926
Reduced:	BrClH5N5C7 (1)
Stoich.:	ABC5D5E7 (1)
Weight, g/mol:	276.99631
ΔH_f, kcal/mol:	79.67
Dipole, Da:	3.31
IP(EA), eV:	-8.91(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-4-methylbenzonitrile

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations