Geometry & MOs

Info

ID:	237171
PubChem CID:	92717750
Reduced:	O2N6C27H30 (1)
Stoich.:	A2B6C27D30 (1)
Weight, g/mol:	454.188402
ΔH_f, kcal/mol:	36.58
Dipole, Da:	10.89
IP(EA), eV:	-8.83(-1.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(3-chlorophenyl)methyl]-5-[(3R)-1-(2-cyclopentylacetyl)piperidin-3-yl]-2H-triazolo[4,5-d]pyrimidin-7-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CC(=O)N2CCC[C@@H](C2)C3=NC(=O)C4=NNN(C4=N3)CC5=C(C=CC(=C5)C)C

DOS

IR

Vibrations