Geometry & MOs

Info

ID:	86406
PubChem CID:	49885295
Reduced:	SO2N3C16H19 (1)
Stoich.:	AB2C3D16E19 (1)
Weight, g/mol:	395.130363
ΔH_f, kcal/mol:	4.02
Dipole, Da:	4.23
IP(EA), eV:	-8.81(-0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC=C)C2C(OC3=CC=CC=C3O2)C

DOS

IR

Vibrations