Geometry & MOs

Info

ID:

13956

PubChem CID:

400829

Reduced:

ClOSN4H8C12 (2)

Stoich.:

ABCD4E8F12 (2)

Weight, g/mol:

582.021469

ΔHf, kcal/mol:

129.69

Dipole, Da:

5.57

IP(EA), eV:

 -9.5(-1.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(4-chlorophenyl)methyl]-7-[2-[3-[(4-chlorophenyl)methyl]-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl]ethyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

Drug info:

PubChemData

Smile

C1=CC(=CC=C1CC2=NN=C3N(C2=O)N=C(S3)CCC4=NN5C(=O)C(=NN=C5S4)CC6=CC=C(C=C6)Cl)Cl

DOS

IR

Vibrations