Geometry & MOs

Info

ID:	251680
PubChem CID:	103105937
Reduced:	F2O2N3C13H13 (1)
Stoich.:	A2B2C3D13E13 (1)
Weight, g/mol:	282.169191
ΔH_f, kcal/mol:	-107.8
Dipole, Da:	3.97
IP(EA), eV:	-10.49(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 5-ethyl-1-[2-oxo-2-(pentan-2-ylamino)ethyl]triazole-4-carboxylate

Drug info:

PubChemData

Smile

CCC1=C(N=NN1CC2=CC(=CC(=C2)F)F)C(=O)OC

DOS

IR

Vibrations