Geometry & MOs

Info

ID:	133592
PubChem CID:	51560068
Reduced:	SO2N4C21H32 (1)
Stoich.:	AB2C4D21E32 (1)
Weight, g/mol:	404.224597
ΔH_f, kcal/mol:	-71.22
Dipole, Da:	3.68
IP(EA), eV:	-8.72(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(2R)-1-(2,5-dimethylcyclohexyl)-1-oxopropan-2-yl]sulfanyl-4-methyl-5a,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

CC1CC(C(CC1C)C(=O)CSC2=NN=C3N2C4CCCCC4C(=O)N3C)C

DOS

IR

Vibrations