Geometry & MOs

Info

ID:	252375
PubChem CID:	103110902
Reduced:	FON3C15H16 (1)
Stoich.:	ABC3D15E16 (1)
Weight, g/mol:	264.133474
ΔH_f, kcal/mol:	-54.79
Dipole, Da:	3.37
IP(EA), eV:	-8.55(-0.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-(aminomethyl)-1-(2-pyrazol-1-ylethyl)triazole-4-carboxylate

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1N)CNC2=C(C(=CC=C2)F)C(=O)N

DOS

IR

Vibrations