Geometry & MOs

Info

ID:	86271
PubChem CID:	49883640
Reduced:	SO3N7H19C23 (1)
Stoich.:	AB3C7D19E23 (1)
Weight, g/mol:	425.177313
ΔH_f, kcal/mol:	75.64
Dipole, Da:	2.29
IP(EA), eV:	-9.12(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C(=NN=C1SCC(=O)NC2=C(C=NN2C3=CC=CC=C3)C#N)C4COC5=CC=CC=C5O4

DOS

IR

Vibrations