Geometry & MOs

Info

ID:	86275
PubChem CID:	49883663
Reduced:	ClSN3O3C21H22 (1)
Stoich.:	ABC3D3E21F22 (1)
Weight, g/mol:	425.127009
ΔH_f, kcal/mol:	-29.83
Dipole, Da:	6.16
IP(EA), eV:	-8.91(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(4-cyano-2-methylpyrazol-3-yl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

Drug info:

PubChemData

Smile

CN1C(=NN=C1SCCCCOC2=CC=C(C=C2)Cl)C3COC4=CC=CC=C4O3

DOS

IR

Vibrations