Geometry & MOs

Info

ID:	86441
PubChem CID:	49885580
Reduced:	SF3O3N4C25H25 (1)
Stoich.:	AB3C3D4E25F25 (1)
Weight, g/mol:	518.094617
ΔH_f, kcal/mol:	-176.21
Dipole, Da:	5.77
IP(EA), eV:	-9.05(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3,4-dichlorophenyl)-2-[[5-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide

Drug info:

PubChemData

Smile

CCC(C(=O)NC1=CC=CC=C1C(F)(F)F)SC2=NN=C(N2CC=C)C3C(OC4=CC=CC=C4O3)C

DOS

IR

Vibrations