Geometry & MOs

Info

ID:	86293
PubChem CID:	49883920
Reduced:	S2N3O3C22H25 (1)
Stoich.:	A2B3C3D22E25 (1)
Weight, g/mol:	429.081698
ΔH_f, kcal/mol:	-16.4
Dipole, Da:	5.3
IP(EA), eV:	-8.55(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)OCCSC2=NN=C(N2CC=C)CS(=O)(=O)C3=CC=CC=C3

DOS

IR

Vibrations