Geometry & MOs

Info

ID:	133593
PubChem CID:	51560098
Reduced:	SO2N4C21H32 (1)
Stoich.:	AB2C4D21E32 (1)
Weight, g/mol:	404.224597
ΔH_f, kcal/mol:	-73.34
Dipole, Da:	4.4
IP(EA), eV:	-8.88(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(2S)-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

CC1CCC(C(C1)C(=O)[C@@H](C)SC2=NN=C3N2C4CCCCC4C(=O)N3C)C

DOS

IR

Vibrations