Geometry & MOs

Info

ID:	85983
PubChem CID:	49880810
Reduced:	SO3N4C22H24 (1)
Stoich.:	AB3C4D22E24 (1)
Weight, g/mol:	397.146013
ΔH_f, kcal/mol:	-20.11
Dipole, Da:	4.92
IP(EA), eV:	-8.97(-1.09)
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-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazole

Drug info:

PubChemData

Smile

CCN(CC)C(=O)CSC1=NN=C(N1C2=CC=CC=C2)C3COC4=CC=CC=C4O3

DOS

IR

Vibrations