Geometry & MOs

Info

ID:	134043
PubChem CID:	51630421
Reduced:	S2N3O4H19C20 (1)
Stoich.:	A2B3C4D19E20 (1)
Weight, g/mol:	485.219368
ΔH_f, kcal/mol:	-10.82
Dipole, Da:	3.31
IP(EA), eV:	-8.55(-1.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3-chlorocyclohexyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

Drug info:

PubChemData

Smile

CC1=C(N=C(S1)NC(=O)[C@@H](C)SC2=CC=C(C=C2)[N+](=O)[O-])C3=CC=C(C=C3)OC

DOS

IR

Vibrations