Geometry & MOs

Info

ID:	178039
PubChem CID:	76267588
Reduced:	ClSN2O5C20H23 (1)
Stoich.:	ABC2D5E20F23 (1)
Weight, g/mol:	372.198383
ΔH_f, kcal/mol:	-149.79
Dipole, Da:	8.58
IP(EA), eV:	-8.86(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-methyl-1-(4-phenylbutan-2-ylsulfanyl)-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C=C1)NC(=O)C=CC2=C(C=CC(=C2)Cl)OC)S(=O)(=O)N(C)C

DOS

IR

Vibrations