Geometry & MOs

Info

ID:	280064
PubChem CID:	103846651
Reduced:	SO2N3C13H15 (1)
Stoich.:	AB2C3D13E15 (1)
Weight, g/mol:	164.069811
ΔH_f, kcal/mol:	30.5
Dipole, Da:	7.78
IP(EA), eV:	-8.66(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-ynamide

Drug info:

PubChemData

Smile

CCC1=CN=C(S1)CNC2=C(C=C(C=C2)C)[N+](=O)[O-]

DOS

IR

Vibrations