Geometry & MOs

Info

ID:	57868
PubChem CID:	24278051
Reduced:	BrO2N3H10C12 (1)
Stoich.:	AB2C3D10E12 (1)
Weight, g/mol:	453.055005
ΔH_f, kcal/mol:	20.14
Dipole, Da:	5.53
IP(EA), eV:	-10.11(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-(3-chlorophenyl)sulfonyl-5-(4-methylphenyl)triazol-1-yl]benzoic acid

Drug info:

PubChemData

Smile

C1CC1C2=C(N=NN2C3=CC=C(C=C3)Br)C(=O)O

DOS

IR

Vibrations