Geometry & MOs

Info

ID:

232402

PubChem CID:

87576129

Reduced:

ClS3O5N8H53C67 (1)

Stoich.:

AB3C5D8E53F67 (1)

Weight, g/mol:

434.081359

ΔHf, kcal/mol:

199.47

Dipole, Da:

7.5

IP(EA), eV:

 -8.6(-0.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-oxo-2-(2,2,2-trifluoroethyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

Drug info:

PubChemData

Smile

CNC1=NN=C(S1)SC2=C(N3C(CC2)C(C3=O)NC(=O)/C(=N\OC(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)/C7=C(SC(=N7)NC(C8=CC=CC=C8)(C9=CC=CC=C9)C1=CC=CC=C1)Cl)C(=O)OC(C1=CC=CC=C1)C1=CC=CC=C1

DOS

IR

Vibrations