Geometry & MOs

Info

ID:

139372

PubChem CID:

52519085

Reduced:

FSN3O3H17C19 (1)

Stoich.:

ABC3D3E17F19 (1)

Weight, g/mol:

261.15896

ΔHf, kcal/mol:

-74.14

Dipole, Da:

3.1

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.195521

Charge, e:

 0

Chem-info

IUPAC name:

2-(3-cyano-1,2,4-triazol-4-yl)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide

Drug info:

PubChemData

Smile

COCCCN1C(=C2C=CC(=CC2=NC1=S)C(=O)NC3=CC=CC=C3F)[O-]

DOS

IR

Vibrations