Geometry & MOs

Info

ID:	51591
PubChem CID:	12014288
Reduced:	OSN7H13C18 (1)
Stoich.:	ABC7D13E18 (1)
Weight, g/mol:	402.12628
ΔH_f, kcal/mol:	164.82
Dipole, Da:	6.3
IP(EA), eV:	-9.24(-1.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1/C(=C(\C#N)/NC2=CN=CC=C2)/SC3=NN=C(N3NC1=O)C4=CC=CC=C4

DOS

IR

Vibrations