Geometry & MOs

Info

ID:	57870
PubChem CID:	24278076
Reduced:	SCl2N3O4H13C21 (1)
Stoich.:	AB2C3D4E13F21 (1)
Weight, g/mol:	516.94987
ΔH_f, kcal/mol:	-37.7
Dipole, Da:	4.49
IP(EA), eV:	-9.9(-1.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations