Geometry & MOs

Info

ID:	86363
PubChem CID:	49884584
Reduced:	SO3N4C23H26 (1)
Stoich.:	AB3C4D23E26 (1)
Weight, g/mol:	333.114713
ΔH_f, kcal/mol:	-44.86
Dipole, Da:	2.69
IP(EA), eV:	-8.82(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1C(OC2=CC=CC=C2O1)C3=NN=C(N3C)SCC(=O)NC4=C(C=C(C=C4C)C)C

DOS

IR

Vibrations