Geometry & MOs

Info

ID:	77634
PubChem CID:	49658510
Reduced:	ClFSO2N5H13C19 (1)
Stoich.:	ABCD2E5F13G19 (1)
Weight, g/mol:	447.121051
ΔH_f, kcal/mol:	8.35
Dipole, Da:	5.17
IP(EA), eV:	-9.03(-1.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)SC2=NN3C(=NN(C3=O)CC(=O)NC4=CC=C(C=C4)Cl)C=C2)F

DOS

IR

Vibrations