Geometry & MOs

Info

ID:	80972
PubChem CID:	49854171
Reduced:	ON3C20H23 (1)
Stoich.:	AB3C20D23 (1)
Weight, g/mol:	447.09951
ΔH_f, kcal/mol:	7.63
Dipole, Da:	1.88
IP(EA), eV:	-8.26(-0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[1-[[2-[1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]-1-hydroxycyclopentyl]methyl]-5-sulfanylidene-1,2,4-triazol-4-yl]ethanone

Drug info:

PubChemData

Smile

CN1CCN(CC1)C2=CC=C(C=C2)CC3C4=CC=CC=C4NC3=O

DOS

IR

Vibrations