Geometry & MOs

Info

ID:	86435
PubChem CID:	49885484
Reduced:	SN3O4C23H25 (1)
Stoich.:	AB3C4D23E25 (1)
Weight, g/mol:	451.192963
ΔH_f, kcal/mol:	-39.14
Dipole, Da:	5.07
IP(EA), eV:	-8.42(-0.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1C(OC2=CC=CC=C2O1)C3=NN=C(N3CC=C)SCCOC4=CC=C(C=C4)OC

DOS

IR

Vibrations