Geometry & MOs

Info

ID:	139632
PubChem CID:	52572780
Reduced:	ClNO2C15H20 (1)
Stoich.:	ABC2D15E20 (1)
Weight, g/mol:	452.95878
ΔH_f, kcal/mol:	-56.91
Dipole, Da:	2.55
IP(EA), eV:	-9.45(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

4-[2-[(5-bromo-2-fluorophenyl)methylamino]-2-oxoethyl]-5-(4-chlorophenyl)-1,2,4-triazole-3-thiolate

Drug info:

PubChemData

Smile

CCOCC(=O)N(C1CC1)[C@@H](C)C2=CC=C(C=C2)Cl

DOS

IR

Vibrations