Geometry & MOs

Info

ID:	51590
PubChem CID:	12014287
Reduced:	OS3N6H12C17 (1)
Stoich.:	AB3C6D12E17 (1)
Weight, g/mol:	375.090229
ΔH_f, kcal/mol:	181.06
Dipole, Da:	9.06
IP(EA), eV:	-9.37(-2.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2Z)-2-(6-oxo-3-phenyl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-8-ylidene)-2-(pyridin-3-ylamino)acetonitrile

Drug info:

PubChemData

Smile

CSC(=C1C(=C(C#N)C#N)SC2=NN=C(N2NC1=O)C3=CC=CC=C3)SC

DOS

IR

Vibrations