Geometry & MOs

Info

ID:	121941
PubChem CID:	50787006
Reduced:	O2N7H19C22 (1)
Stoich.:	A2B7C19D22 (1)
Weight, g/mol:	427.175673
ΔH_f, kcal/mol:	110.13
Dipole, Da:	8.32
IP(EA), eV:	-9.38(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C2=NOC(=N2)CN3C=NC4=C(C3=O)N=NN4CC5=CC=CC=C5)C

DOS

IR

Vibrations