Geometry & MOs

Info

ID:	132958
PubChem CID:	51453260
Reduced:	SO3N5C27H39 (1)
Stoich.:	AB3C5D27E39 (1)
Weight, g/mol:	490.297762
ΔH_f, kcal/mol:	-84.81
Dipole, Da:	3.76
IP(EA), eV:	-8.81(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-(4-methoxycyclohexyl)ethylsulfanyl]-4-(2-methoxy-5-methylcyclohexyl)-5a,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

CC1CCC(C(C1)N2C(=O)C3CCCCC3N4C2=NN=C4SCC5=NC=C(O5)C6CCCCC6)OC

DOS

IR

Vibrations