Geometry & MOs

Info

ID:	85994
PubChem CID:	49880870
Reduced:	SO2N3C14H17 (1)
Stoich.:	AB2C3D14E17 (1)
Weight, g/mol:	411.161663
ΔH_f, kcal/mol:	-11.72
Dipole, Da:	4.04
IP(EA), eV:	-8.8(-0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-methyl-3-(3-methyl-2H-1,4-benzodioxin-3-yl)-5-[3-(4-methylphenoxy)propylsulfanyl]-1,2,4-triazole

Drug info:

PubChemData

Smile

CCSC1=NN=C(N1C)C2(COC3=CC=CC=C3O2)C

DOS

IR

Vibrations