Geometry & MOs

Info

ID:	86357
PubChem CID:	49884423
Reduced:	SO3N4H24C26 (1)
Stoich.:	AB3C4D24E26 (1)
Weight, g/mol:	552.120974
ΔH_f, kcal/mol:	15.97
Dipole, Da:	7.35
IP(EA), eV:	-8.65(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(3-methyl-2H-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide

Drug info:

PubChemData

Smile

CC1(COC2=CC=CC=C2O1)C3=NN=C(N3CC=C)SCC(=O)NC4=CC=CC5=CC=CC=C54

DOS

IR

Vibrations