Geometry & MOs

Info

ID:

328172

PubChem CID:

126692918

Reduced:

F3S3O4N5C29H30 (1)

Stoich.:

A3B3C4D5E29F30 (1)

Weight, g/mol:

457.170115

ΔHf, kcal/mol:

-210.59

Dipole, Da:

5.09

IP(EA), eV:

 -8.9(-1.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,5S,6S)-7-[5-(trifluoromethyl)-8-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3,7-diazatricyclo[3.2.2.01,6]nonane

Drug info:

PubChemData

Smile

CC(C)C1=NC(=C(S1)C2=NC(=NC=C2)NC3CCC(CC3)S(=O)(=O)C)C4=CC(=C(C=C4)F)NS(=O)(=O)C5=C(C=CC=C5F)F

DOS

IR

Vibrations