Geometry & MOs

Info

ID:	268015
PubChem CID:	103595991
Reduced:	ClN2O3F4H5C12 (1)
Stoich.:	AB2C3D4E5F12 (1)
Weight, g/mol:	375.026535
ΔH_f, kcal/mol:	-163.82
Dipole, Da:	4.51
IP(EA), eV:	-10.14(-2.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[5-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1,2,4-triazol-1-yl]aniline;hydrochloride

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1C2=C(C=C(C=[N+]2[O-])C(F)(F)F)Cl)[N+](=O)[O-])F

DOS

IR

Vibrations