Geometry & MOs

Info

ID:	86459
PubChem CID:	49885825
Reduced:	SN3O3H23C25 (1)
Stoich.:	AB3C3D23E25 (1)
Weight, g/mol:	568.189275
ΔH_f, kcal/mol:	17.38
Dipole, Da:	4.89
IP(EA), eV:	-8.87(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

CC1C(OC2=CC=CC=C2O1)C3=NN=C(N3C4=CC=CC=C4)SCCOC5=CC=CC=C5

DOS

IR

Vibrations