Geometry & MOs

Info

ID:	133591
PubChem CID:	51559540
Reduced:	ClFOSN5C16H19 (1)
Stoich.:	ABCDE5F16G19 (1)
Weight, g/mol:	404.224597
ΔH_f, kcal/mol:	-20.68
Dipole, Da:	5.14
IP(EA), eV:	-9.41(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-methyl-1-[2-oxo-2-(2,4,5-trimethylcyclohexyl)ethyl]sulfanyl-5a,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

C[C@H](C(=O)NC1=C(C=C(C=C1)Cl)F)SC2=NN=NN2C3CCCCC3

DOS

IR

Vibrations