Geometry & MOs

Info

ID:

174868

PubChem CID:

75825176

Reduced:

FO3N6C17H18 (1)

Stoich.:

AB3C6D17E18 (1)

Weight, g/mol:

394.167928

ΔHf, kcal/mol:

-30.43

Dipole, Da:

2.74

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.028151

Charge, e:

 1

Chem-info

IUPAC name:

2-[2-(4-fluorophenoxy)ethyl]-5-methyl-7-(4-methylanilino)-4H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium-3-one

Drug info:

PubChemData

Smile

C1COCCN1C(=O)CN2C(=O)[NH+]3C=CC(=NC3=N2)NC4=CC=C(C=C4)F

DOS

IR

Vibrations