Geometry & MOs

Info

ID:	136448
PubChem CID:	52044516
Reduced:	ClN3O3H14C17 (1)
Stoich.:	AB3C3D14E17 (1)
Weight, g/mol:	353.093104
ΔH_f, kcal/mol:	-15.79
Dipole, Da:	6.91
IP(EA), eV:	-9.38(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-ethenylphenyl)methyl 1-(3-chloro-4-methylphenyl)triazole-4-carboxylate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)N2C=C(N=N2)C(=O)OCC3=CC=CC=C3Cl

DOS

IR

Vibrations