Geometry & MOs

Info

ID:	84670
PubChem CID:	49869240
Reduced:	OF5N8H15C21 (1)
Stoich.:	AB5C8D15E21 (1)
Weight, g/mol:	325.117489
ΔH_f, kcal/mol:	-115.88
Dipole, Da:	5.9
IP(EA), eV:	-9.57(-1.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC1N2C=NN=C2C3=NC(=CC=C3)NC(=O)C4=NC=CC(=C4)N5C=C(N=C5)C(C(F)(F)F)(F)F

DOS

IR

Vibrations