Geometry & MOs

Info

ID:

429692

PubChem CID:

135169743

Reduced:

O2N5H25C44 (1)

Stoich.:

A2B5C25D44 (1)

Weight, g/mol:

502.125961

ΔHf, kcal/mol:

204.66

Dipole, Da:

3.82

IP(EA), eV:

 -8.43(-1.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2E)-3-(3-amino-2-aminosulfanylphenyl)imino-2-(aminomethylidene)-N-[5-cyano-2-methyl-6-(triazol-2-yl)pyridin-3-yl]-4,4,4-trifluorobutanamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NC(=NC(=N2)N3C4=C(C5=C3C6=C(C=C5)N=C(O6)C7=CC=CC=C7)C8=CC=CC=C8C=C4)C9=CC1=C(C=C9)C2=CC=CC=C2O1

DOS

IR

Vibrations