Geometry & MOs

Info

ID:	252106
PubChem CID:	103109161
Reduced:	ClO2N6C12H17 (1)
Stoich.:	AB2C6D12E17 (1)
Weight, g/mol:	297.099252
ΔH_f, kcal/mol:	-4.61
Dipole, Da:	4.88
IP(EA), eV:	-10.46(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-(chloromethyl)-1-[2-(2-methylpyrazol-3-yl)ethyl]triazole-4-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(N(N=N1)CC2=NC=NN2C(C)C)CCl

DOS

IR

Vibrations