Geometry & MOs

Info

ID:	73759
PubChem CID:	48420328
Reduced:	FSO2N4H13C16 (1)
Stoich.:	ABC2D4E13F16 (1)
Weight, g/mol:	322.073576
ΔH_f, kcal/mol:	-3.43
Dipole, Da:	3.79
IP(EA), eV:	-9.51(-1.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1,2,4-triazol-1-yl)ethyl 2-(4-nitrophenyl)sulfanylpropanoate

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C2=NC(=CS2)/C=C/C(=O)OCCN3C=NC=N3)F

DOS

IR

Vibrations