Geometry & MOs

Info

ID:	57862
PubChem CID:	24277899
Reduced:	SO2N3H17C18 (1)
Stoich.:	AB2C3D17E18 (1)
Weight, g/mol:	512.9994
ΔH_f, kcal/mol:	14.24
Dipole, Da:	8.28
IP(EA), eV:	-8.99(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)N2C(=C(N=N2)C(=O)O)CSC3=CC=CC=C3

DOS

IR

Vibrations