Geometry & MOs

Info

ID:	57875
PubChem CID:	24278125
Reduced:	BrN3O3H8C13 (1)
Stoich.:	AB3C3D8E13 (1)
Weight, g/mol:	516.94987
ΔH_f, kcal/mol:	3.42
Dipole, Da:	6.04
IP(EA), eV:	-9.78(-1.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[5-(4-bromophenyl)-4-(2-chlorophenyl)sulfonyltriazol-1-yl]benzoic acid

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)Br)N2C(=C(N=N2)C(=O)O)C3=CC=CO3

DOS

IR

Vibrations