Geometry & MOs

Info

ID:	128505
PubChem CID:	51047459
Reduced:	ClO3N4H13C18 (1)
Stoich.:	AB3C4D13E18 (1)
Weight, g/mol:	460.127086
ΔH_f, kcal/mol:	29.49
Dipole, Da:	5.88
IP(EA), eV:	-9.24(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(4-fluorophenyl)methyl]-2-[7-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-6-yl]acetamide

Drug info:

PubChemData

Smile

CN1C2=CC=CC=C2C(=N1)C(=O)OCC3=NC(=NO3)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations