Geometry & MOs

Info

ID:	86219
PubChem CID:	49882993
Reduced:	S2O3N4C23H28 (1)
Stoich.:	A2B3C4D23E28 (1)
Weight, g/mol:	524.082427
ΔH_f, kcal/mol:	-67.31
Dipole, Da:	5.37
IP(EA), eV:	-8.92(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(benzenesulfonylmethyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1,2,4-triazole

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)CC2=NN=C(N2C)SC(C)C(=O)NC3=C(C=C(C=C3C)C)C

DOS

IR

Vibrations