Geometry & MOs

Info

ID:	85996
PubChem CID:	49880883
Reduced:	SO3N4C24H28 (1)
Stoich.:	AB3C4D24E28 (1)
Weight, g/mol:	458.117939
ΔH_f, kcal/mol:	-52.05
Dipole, Da:	4.61
IP(EA), eV:	-8.32(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC(C(=O)NC1=CC(=C(C=C1)C)C)SC2=NN=C(N2C)C3(COC4=CC=CC=C4O3)C

DOS

IR

Vibrations