Geometry & MOs

Info

ID:	86420
PubChem CID:	49885378
Reduced:	SO3N4C23H26 (1)
Stoich.:	AB3C4D23E26 (1)
Weight, g/mol:	409.146013
ΔH_f, kcal/mol:	-48.06
Dipole, Da:	5.28
IP(EA), eV:	-8.42(-0.75)
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-(4-methylphenyl)ethanone

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC(=O)NC2=C(C=CC(=C2)C)C)C3C(OC4=CC=CC=C4O3)C

DOS

IR

Vibrations