Geometry & MOs

Info

ID:

425925

PubChem CID:

135132011

Reduced:

SO7N8C33H34 (1)

Stoich.:

AB7C8D33E34 (1)

Weight, g/mol:

513.092785

ΔHf, kcal/mol:

-111.25

Dipole, Da:

1.45

IP(EA), eV:

 -9.05(-1.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[5-chloro-6-[4-(hydroxymethyl)triazol-2-yl]pyridin-3-yl]-1-[1-quinolin-5-yl-5-(trifluoromethyl)pyrazol-4-yl]ethanone

Drug info:

PubChemData

Smile

COC(=O)C1=NC(=C(C=C1)NC(=O)C2=NC(=C(C=C2)NC(=O)C3=NC(=C(C=C3)SC#N)OCC4=CC=CC=C4)OCCCN)OCCCN

DOS

IR

Vibrations