Geometry & MOs

Info

ID:	245411
PubChem CID:	99444425
Reduced:	SO3N4C24H26 (1)
Stoich.:	AB3C4D24E26 (1)
Weight, g/mol:	442.08045
ΔH_f, kcal/mol:	-47.2
Dipole, Da:	2.78
IP(EA), eV:	-8.51(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(1-benzyltriazol-4-yl)-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylprop-2-enamide

Drug info:

PubChemData

Smile

CC1=NN(C2=C1C=C(S2)C(=O)N3CCC4=C(C3)C5=C(N4)C=CC(=C5)C(=O)OC)CC(C)C

DOS

IR

Vibrations