Geometry & MOs

Info

ID:	227242
PubChem CID:	87560787
Reduced:	ClN3S4O10H13C17 (1)
Stoich.:	AB3C4D10E13F17 (1)
Weight, g/mol:	346.080823
ΔH_f, kcal/mol:	-228.26
Dipole, Da:	6.95
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.986847
Charge, e:	0

Chem-info

IUPAC name:

N-(4-chloro-2,3,5-trifluoro-6-methylphenyl)-2-propoxy-1-(1,2,4-triazol-1-yl)ethanimine

Drug info:

PubChemData

Smile

C1=CC(=CC=C1S(=O)(=O)NC2=NC(=CS2)CCC3=C(C=CC(=C3S(=O)(=O)O)[N+](=O)[O-])S(=O)(=O)[O-])Cl

DOS

IR

Vibrations