Geometry & MOs

Info

ID:	250719
PubChem CID:	103098563
Reduced:	BrClN4H8C9 (1)
Stoich.:	ABC4D8E9 (1)
Weight, g/mol:	276.99631
ΔH_f, kcal/mol:	62.59
Dipole, Da:	3.21
IP(EA), eV:	-9.08(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(3-amino-5-bromo-1,2,4-triazol-1-yl)methyl]benzonitrile

Drug info:

PubChemData

Smile

C1=CC(=CC=C1CN2C(=NC(=N2)N)Br)Cl

DOS

IR

Vibrations