Geometry & MOs

Info

ID:	307711
PubChem CID:	125308370
Reduced:	N2O2C9H10 (2)
Stoich.:	A2B2C9D10 (2)
Weight, g/mol:	553.91343
ΔH_f, kcal/mol:	-66.86
Dipole, Da:	5.23
IP(EA), eV:	-9.12(-1.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[[[(3S)-3-cyclohexyl-5-sulfanylidene-3H-1,2,4-triazol-4-yl]amino]methylidene]-2,4-diiodocyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

CC(=O)N1CCN(CC1)[C@H](C2=C3C=C(C=CC3=NC2)OCC#N)C(=O)O

DOS

IR

Vibrations