Geometry & MOs

Info

ID:	86039
PubChem CID:	49881200
Reduced:	SO3N4H26C27 (1)
Stoich.:	AB3C4D26E27 (1)
Weight, g/mol:	424.156912
ΔH_f, kcal/mol:	-0.62
Dipole, Da:	3.73
IP(EA), eV:	-8.63(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-benzyl-N-methyl-2-[[4-methyl-5-(3-methyl-2H-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)NC(=O)C(C)SC2=NN=C(N2C3=CC=CC=C3)C4COC5=CC=CC=C5O4

DOS

IR

Vibrations