Geometry & MOs

Info

ID:	85971
PubChem CID:	49880719
Reduced:	SN3O4C19H25 (1)
Stoich.:	AB3C4D19E25 (1)
Weight, g/mol:	413.140927
ΔH_f, kcal/mol:	-115.53
Dipole, Da:	2.78
IP(EA), eV:	-8.92(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)COC(=O)C(C)SC1=NN=C(N1C)C2(COC3=CC=CC=C3O2)C

DOS

IR

Vibrations