Geometry & MOs

Info

ID:	237178
PubChem CID:	92717768
Reduced:	O3N6C25H26 (1)
Stoich.:	A3B6C25D26 (1)
Weight, g/mol:	476.172752
ΔH_f, kcal/mol:	30.61
Dipole, Da:	9.71
IP(EA), eV:	-8.82(-1.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations