Geometry & MOs

Info

ID:	86317
PubChem CID:	49884078
Reduced:	SO3N4C25H30 (1)
Stoich.:	AB3C4D25E30 (1)
Weight, g/mol:	495.139882
ΔH_f, kcal/mol:	-58.92
Dipole, Da:	3.63
IP(EA), eV:	-8.42(-0.6)
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-(6-methyl-1,3-benzothiazol-2-yl)propanamide

Drug info:

PubChemData

Smile

CCC(C(=O)NC1=CC(=C(C=C1)C)C)SC2=NN=C(N2CC)C3(COC4=CC=CC=C4O3)C

DOS

IR

Vibrations