Geometry & MOs

Info

ID:	85990
PubChem CID:	49880845
Reduced:	SO3N4C21H22 (1)
Stoich.:	AB3C4D21E22 (1)
Weight, g/mol:	467.162725
ΔH_f, kcal/mol:	-24.7
Dipole, Da:	5.68
IP(EA), eV:	-8.76(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1(COC2=CC=CC=C2O1)C3=NN=C(N3C)SCC(=O)NCC4=CC=CC=C4

DOS

IR

Vibrations