Geometry & MOs

Info

ID:	86202
PubChem CID:	49882690
Reduced:	ClS2N4O4H21C25 (1)
Stoich.:	AB2C4D4E21F25 (1)
Weight, g/mol:	417.081698
ΔH_f, kcal/mol:	-40.6
Dipole, Da:	2.68
IP(EA), eV:	-9.11(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C(=NN=C1SCC(=O)NC2=C(C=C(C=C2)Cl)C(=O)C3=CC=CC=C3)CS(=O)(=O)C4=CC=CC=C4

DOS

IR

Vibrations