Geometry & MOs

Info

ID:	237179
PubChem CID:	92717770
Reduced:	ClO2N6C25H25 (1)
Stoich.:	AB2C6D25E25 (1)
Weight, g/mol:	476.172752
ΔH_f, kcal/mol:	47.75
Dipole, Da:	6.79
IP(EA), eV:	-8.98(-2.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(3-chlorophenyl)methyl]-5-[(3S)-1-[2-(2-methylphenyl)acetyl]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=CC(=CC=C5)Cl

DOS

IR

Vibrations