Geometry & MOs

Info

ID:	86198
PubChem CID:	49882652
Reduced:	SO3N4C25H28 (1)
Stoich.:	AB3C4D25E28 (1)
Weight, g/mol:	452.151826
ΔH_f, kcal/mol:	-20.36
Dipole, Da:	4.59
IP(EA), eV:	-9.02(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one

Drug info:

PubChemData

Smile

CCC1=CC=CC(=C1NC(=O)C(C)SC2=NN=C(N2CC=C)C3COC4=CC=CC=C4O3)C

DOS

IR

Vibrations