Geometry & MOs

Info

ID:	85972
PubChem CID:	49880723
Reduced:	SN3O4C21H23 (1)
Stoich.:	AB3C4D21E23 (1)
Weight, g/mol:	425.177313
ΔH_f, kcal/mol:	-59.19
Dipole, Da:	6.25
IP(EA), eV:	-8.1(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1(COC2=CC=CC=C2O1)C3=NN=C(N3C)SCCOC4=CC=C(C=C4)OC

DOS

IR

Vibrations