Geometry & MOs

Info

ID:	57900
PubChem CID:	24278355
Reduced:	BrSN3O4H20C24 (1)
Stoich.:	ABC3D4E20F24 (1)
Weight, g/mol:	525.03579
ΔH_f, kcal/mol:	-35.38
Dipole, Da:	3.8
IP(EA), eV:	-9.91(-1.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)C1=CC=C(C=C1)S(=O)(=O)C2=C(N(N=N2)C3=CC=C(C=C3)C(=O)O)C4=CC=C(C=C4)Br

DOS

IR

Vibrations