Geometry & MOs

Info

ID:	237172
PubChem CID:	92717751
Reduced:	ClO2N6C23H27 (1)
Stoich.:	AB2C6D23E27 (1)
Weight, g/mol:	454.188402
ΔH_f, kcal/mol:	14.29
Dipole, Da:	5.19
IP(EA), eV:	-9.42(-1.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CCC(C1)CC(=O)N2CCC[C@H](C2)C3=NC(=O)C4=NNN(C4=N3)CC5=CC(=CC=C5)Cl

DOS

IR

Vibrations