Geometry & MOs

Info

ID:	86395
PubChem CID:	49884895
Reduced:	SF3O3N4H25C28 (1)
Stoich.:	AB3C3D4E25F28 (1)
Weight, g/mol:	511.052418
ΔH_f, kcal/mol:	-160.16
Dipole, Da:	4.76
IP(EA), eV:	-8.9(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC(C(=O)NC1=CC=CC=C1C(F)(F)F)SC2=NN=C(N2C3=CC=CC=C3)C4(COC5=CC=CC=C5O4)C

DOS

IR

Vibrations