Geometry & MOs

Info

ID:	133136
PubChem CID:	51482568
Reduced:	ClFN2O5H14C17 (1)
Stoich.:	ABC2D5E14F17 (1)
Weight, g/mol:	381.138522
ΔH_f, kcal/mol:	-150.59
Dipole, Da:	8.97
IP(EA), eV:	-9.45(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

5-(3-methylphenyl)-4-[2-oxo-2-(3-phenoxypropylamino)ethyl]-1,2,4-triazole-3-thiolate

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NC1=CC(=CC=C1)[N+](=O)[O-])OC(=O)CC2=C(C=CC=C2Cl)F

DOS

IR

Vibrations