Geometry & MOs

Info

ID:	86036
PubChem CID:	49881188
Reduced:	SN3O3H23C26 (1)
Stoich.:	AB3C3D23E26 (1)
Weight, g/mol:	504.110356
ΔH_f, kcal/mol:	22.12
Dipole, Da:	2.42
IP(EA), eV:	-8.73(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1(COC2=CC=CC=C2O1)C3=NN=C(N3CC=C)SCC(=O)C4=CC5=CC=CC=C5C=C4

DOS

IR

Vibrations