Geometry & MOs

Info

ID:	86454
PubChem CID:	49885776
Reduced:	SO3N4H22C27 (1)
Stoich.:	AB3C4D22E27 (1)
Weight, g/mol:	515.162725
ΔH_f, kcal/mol:	33.21
Dipole, Da:	3.81
IP(EA), eV:	-8.75(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(4-acetamidophenyl)-2-[[5-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

CC1C(OC2=CC=CC=C2O1)C3=NN=C(N3C4=CC=CC=C4)SCC(=O)C5=CNC6=CC=CC=C65

DOS

IR

Vibrations