Geometry & MOs

Info

ID:	86338
PubChem CID:	49884169
Reduced:	ClSO2N3C20H20 (1)
Stoich.:	ABC2D3E20F20 (1)
Weight, g/mol:	439.142659
ΔH_f, kcal/mol:	1.81
Dipole, Da:	5.73
IP(EA), eV:	-8.92(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(4-cyano-2-methylpyrazol-3-yl)-2-[[4-ethyl-5-(3-methyl-2H-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC2=CC(=CC=C2)Cl)C3(COC4=CC=CC=C4O3)C

DOS

IR

Vibrations