Geometry & MOs

Info

ID:	86007
PubChem CID:	49880974
Reduced:	SO3N4H28C32 (1)
Stoich.:	AB3C4D28E32 (1)
Weight, g/mol:	424.156912
ΔH_f, kcal/mol:	44.8
Dipole, Da:	2.18
IP(EA), eV:	-8.8(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1C(OC2=CC=CC=C2O1)C3=NN=C(N3C4=CC=CC=C4)SCC(=O)N(CC5=CC=CC=C5)CC6=CC=CC=C6

DOS

IR

Vibrations