Geometry & MOs

Info

ID:	86021
PubChem CID:	49881063
Reduced:	ClSO3N4C21H21 (1)
Stoich.:	ABC3D4E21F21 (1)
Weight, g/mol:	428.151826
ΔH_f, kcal/mol:	-36.54
Dipole, Da:	4.13
IP(EA), eV:	-8.92(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C(=O)NC1=CC=CC=C1Cl)SC2=NN=C(N2C)C3(COC4=CC=CC=C4O3)C

DOS

IR

Vibrations