Geometry & MOs

Info

ID:	51596
PubChem CID:	12014294
Reduced:	OS2N5H13C18 (1)
Stoich.:	AB2C5D13E18 (1)
Weight, g/mol:	362.09498
ΔH_f, kcal/mol:	121.37
Dipole, Da:	10.7
IP(EA), eV:	-8.71(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-(1,3-dihydrobenzimidazol-2-ylidene)-3-phenyl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-6-one

Drug info:

PubChemData

Smile

C1/C(=C/2\NC3=CC=CC=C3S2)/SC4=NN=C(N4NC1=O)C5=CC=CC=C5

DOS

IR

Vibrations