Geometry & MOs

Info

ID:	86436
PubChem CID:	49885485
Reduced:	SN3O3C25H29 (1)
Stoich.:	AB3C3D25E29 (1)
Weight, g/mol:	437.177313
ΔH_f, kcal/mol:	-22.51
Dipole, Da:	5.99
IP(EA), eV:	-8.54(0.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)OCCCSC2=NN=C(N2CC=C)C3C(OC4=CC=CC=C4O3)C

DOS

IR

Vibrations