Geometry & MOs

Info

ID:	136446
PubChem CID:	52044264
Reduced:	ClN3O5H16C19 (1)
Stoich.:	AB3C5D16E19 (1)
Weight, g/mol:	334.10659
ΔH_f, kcal/mol:	-100.67
Dipole, Da:	7.74
IP(EA), eV:	-9.46(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-cyanophenyl)methyl 1-(2-methoxyphenyl)triazole-4-carboxylate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C(=O)OC)COC(=O)C2=CN(N=N2)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations