Geometry & MOs

Info

ID:	132844
PubChem CID:	51431436
Reduced:	BrN3O5C16H20 (1)
Stoich.:	AB3C5D16E20 (1)
Weight, g/mol:	390.245333
ΔH_f, kcal/mol:	-206.87
Dipole, Da:	3.33
IP(EA), eV:	-10.03(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-butylsulfanyl-4-(2,4-dimethylcyclohexyl)-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)NC(=O)N)OC(=O)[C@H](C(C)C)NC(=O)C1=CC=C(C=C1)Br

DOS

IR

Vibrations