Geometry & MOs

Info

ID:	86372
PubChem CID:	49884716
Reduced:	SO3N4C22H24 (1)
Stoich.:	AB3C4D22E24 (1)
Weight, g/mol:	411.161663
ΔH_f, kcal/mol:	-37.83
Dipole, Da:	1.33
IP(EA), eV:	-8.81(-0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1C(OC2=CC=CC=C2O1)C3=NN=C(N3C)SCC(=O)NC4=C(C=CC(=C4)C)C

DOS

IR

Vibrations