Geometry & MOs

Info

ID:	86151
PubChem CID:	49882188
Reduced:	SO3N4C24H28 (1)
Stoich.:	AB3C4D24E28 (1)
Weight, g/mol:	486.172562
ΔH_f, kcal/mol:	-49.54
Dipole, Da:	6.96
IP(EA), eV:	-8.6(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SC(C)C(=O)NC2=C(C=CC(=C2)C)C)C3C(OC4=CC=CC=C4O3)C

DOS

IR

Vibrations