Geometry & MOs

Info

ID:	86337
PubChem CID:	49884163
Reduced:	SO2N3C17H21 (1)
Stoich.:	AB2C3D17E21 (1)
Weight, g/mol:	401.096476
ΔH_f, kcal/mol:	0.25
Dipole, Da:	4.27
IP(EA), eV:	-8.85(-0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-(3-methyl-2H-1,4-benzodioxin-3-yl)-1,2,4-triazole

Drug info:

PubChemData

Smile

CCCSC1=NN=C(N1CC=C)C2(COC3=CC=CC=C3O2)C

DOS

IR

Vibrations