Geometry & MOs

Info

ID:	86051
PubChem CID:	49881356
Reduced:	ClSN3O4H22C26 (1)
Stoich.:	ABC3D4E22F26 (1)
Weight, g/mol:	473.140927
ΔH_f, kcal/mol:	-34.16
Dipole, Da:	5.58
IP(EA), eV:	-8.71(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-methoxyphenyl)-2-[[5-(3-methyl-2H-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

Drug info:

PubChemData

Smile

CC1(COC2=CC=CC=C2O1)C3=NN=C(N3C4=CC=CC=C4)SCC5=CC(=CC6=C5OCOC6)Cl

DOS

IR

Vibrations