Geometry & MOs

Info

ID:	86016
PubChem CID:	49881018
Reduced:	SN3O3H21C23 (1)
Stoich.:	AB3C3D21E23 (1)
Weight, g/mol:	431.070655
ΔH_f, kcal/mol:	8.83
Dipole, Da:	3.92
IP(EA), eV:	-8.42(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole

Drug info:

PubChemData

Smile

CN1C(=NN=C1SCCOC2=CC=CC3=CC=CC=C32)C4COC5=CC=CC=C5O4

DOS

IR

Vibrations