Geometry & MOs

Info

ID:

57598

PubChem CID:

22425891

Reduced:

FSO2N4C23H23 (1)

Stoich.:

ABC2D4E23F23 (1)

Weight, g/mol:

513.19986

ΔHf, kcal/mol:

-22.97

Dipole, Da:

5.72

IP(EA), eV:

 -8.99(-1.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-(2,4-dimethylphenyl)-7-(4-fluorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(N=C2N=C(NN2C1C3=CC=CC=C3F)SCC4=CC=CC(=C4)C)C

DOS

IR

Vibrations