Geometry & MOs

Info

ID:	86411
PubChem CID:	49885340
Reduced:	BrSO2N3C20H20 (1)
Stoich.:	ABC2D3E20F20 (1)
Weight, g/mol:	459.138341
ΔH_f, kcal/mol:	14.92
Dipole, Da:	3.76
IP(EA), eV:	-8.96(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-(4-chlorophenoxy)butylsulfanyl]-4-ethyl-5-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazole

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC2=CC=C(C=C2)Br)C3C(OC4=CC=CC=C4O3)C

DOS

IR

Vibrations