Geometry & MOs

Info

ID:	86419
PubChem CID:	49885377
Reduced:	ClSO3N4C21H21 (1)
Stoich.:	ABC3D4E21F21 (1)
Weight, g/mol:	438.172562
ΔH_f, kcal/mol:	-35.77
Dipole, Da:	5.2
IP(EA), eV:	-8.97(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC(=O)NC2=CC(=CC=C2)Cl)C3C(OC4=CC=CC=C4O3)C

DOS

IR

Vibrations