Geometry & MOs

Info

ID:	136459
PubChem CID:	52045857
Reduced:	F3N3O3H16C20 (1)
Stoich.:	A3B3C3D16E20 (1)
Weight, g/mol:	397.04259
ΔH_f, kcal/mol:	-161.67
Dipole, Da:	6.39
IP(EA), eV:	-9.63(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3-bromophenyl)methyl 1-[(4-ethenylphenyl)methyl]triazole-4-carboxylate

Drug info:

PubChemData

Smile

C=CC1=CC=C(C=C1)CN2C=C(N=N2)C(=O)OCC3=CC=C(C=C3)OC(F)(F)F

DOS

IR

Vibrations