Geometry & MOs

Info

ID:	86194
PubChem CID:	49882643
Reduced:	SO3N6H18C22 (1)
Stoich.:	AB3C6D18E22 (1)
Weight, g/mol:	423.161663
ΔH_f, kcal/mol:	38.64
Dipole, Da:	3.41
IP(EA), eV:	-8.76(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propan-2-ylphenyl)ethanone

Drug info:

PubChemData

Smile

CN1C(=NN=C1SCC(=O)C(=C2NC3=CC=CC=C3N2)C#N)C4COC5=CC=CC=C5O4

DOS

IR

Vibrations