Geometry & MOs

Info

ID:	86308
PubChem CID:	49884021
Reduced:	SO2N4C15H16 (1)
Stoich.:	AB2C4D15E16 (1)
Weight, g/mol:	377.140927
ΔH_f, kcal/mol:	21.97
Dipole, Da:	5.02
IP(EA), eV:	-9.07(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[[4-ethyl-5-(3-methyl-2H-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoate

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC#N)C2(COC3=CC=CC=C3O2)C

DOS

IR

Vibrations