Geometry & MOs

Info

ID:	57888
PubChem CID:	24278287
Reduced:	SCl3N3O4H12C21 (1)
Stoich.:	AB3C3D4E12F21 (1)
Weight, g/mol:	490.990961
ΔH_f, kcal/mol:	-42.15
Dipole, Da:	4.09
IP(EA), eV:	-9.81(-1.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-(2,5-dichlorophenyl)sulfonyl-5-(4-fluorophenyl)triazol-1-yl]benzoic acid

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)N2C(=C(N=N2)S(=O)(=O)C3=C(C=CC(=C3)Cl)Cl)C4=CC=C(C=C4)Cl)C(=O)O

DOS

IR

Vibrations