Geometry & MOs

Info

ID:	57899
PubChem CID:	24278351
Reduced:	ClSO2N4H21C23 (1)
Stoich.:	ABC2D4E21F23 (1)
Weight, g/mol:	525.03579
ΔH_f, kcal/mol:	27.62
Dipole, Da:	7.19
IP(EA), eV:	-8.95(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[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)N)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations