Geometry & MOs

Info

ID:

429578

PubChem CID:

135169627

Reduced:

O2N5H29C50 (1)

Stoich.:

A2B5C29D50 (1)

Weight, g/mol:

486.094661

ΔHf, kcal/mol:

222.88

Dipole, Da:

3.91

IP(EA), eV:

 -8.24(-1.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-(3-amino-2-aminosulfanylphenyl)-N-[5-cyano-6-(triazol-2-yl)pyridin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC4=C(C=C3)OC5=CC=CC=C54)C6=CC(=CC=C6)N7C8=C(C=CC9=CC=CC=C98)C1=C7C2=C(C=C1)N=C(O2)C1=CC=CC=C1

DOS

IR

Vibrations