Geometry & MOs

Info

ID:

429773

PubChem CID:

135169825

Reduced:

F3N8C27H29 (1)

Stoich.:

A3B8C27D29 (1)

Weight, g/mol:

497.099412

ΔHf, kcal/mol:

23.87

Dipole, Da:

5.93

IP(EA), eV:

 -9.02(-1.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-(1,3-benzothiazol-4-yl)-N-[5-cyano-2-methyl-6-(triazol-2-yl)-1,2-dihydropyridin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

C/C=C(/C)\C(=N/NC(=C)/C(=C/N)/C(=NC1=CC=CC2=C1C=CC(=N2)C3CCCC3)C(F)(F)F)\N4N=CC=N4

DOS

IR

Vibrations