Geometry & MOs

Info

ID:	84794
PubChem CID:	49869948
Reduced:	ON9H19C24 (1)
Stoich.:	AB9C19D24 (1)
Weight, g/mol:	352.128388
ΔH_f, kcal/mol:	180.08
Dipole, Da:	7.2
IP(EA), eV:	-9.34(-1.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[3-[1-(5-cyano-1,3-benzoxazol-2-yl)-2-methylpropyl]-1,2-dihydrotriazol-5-yl]-N-oxoprop-2-enamide

Drug info:

PubChemData

Smile

C1CC1C2=CN(C=N2)C3=CC(=NC=C3)C(=O)NC4=CC=CC(=C4)C5=NN=CN5C6=CN=CN=C6

DOS

IR

Vibrations