Geometry & MOs

Info

ID:	86052
PubChem CID:	49881357
Reduced:	SN3O4H23C26 (1)
Stoich.:	AB3C4D23E26 (1)
Weight, g/mol:	528.219512
ΔH_f, kcal/mol:	-18.18
Dipole, Da:	5.29
IP(EA), eV:	-8.62(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2,6-diethylphenyl)-2-[[5-(3-methyl-2H-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

Drug info:

PubChemData

Smile

CC1(COC2=CC=CC=C2O1)C3=NN=C(N3C4=CC=CC=C4)SCC(=O)C5=CC=C(C=C5)OC

DOS

IR

Vibrations