Geometry & MOs

Info

ID:	51589
PubChem CID:	12014285
Reduced:	OS2N4H8C11 (1)
Stoich.:	AB2C4D8E11 (1)
Weight, g/mol:	412.023473
ΔH_f, kcal/mol:	113.78
Dipole, Da:	5.26
IP(EA), eV:	-9.24(-2.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[7-[bis(methylsulfanyl)methylidene]-6-oxo-3-phenyl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-8-ylidene]propanedinitrile

Drug info:

PubChemData

Smile

C1C(=O)NN2C(=NN=C2SC1=S)C3=CC=CC=C3

DOS

IR

Vibrations