Geometry & MOs

Info

ID:

40600

PubChem CID:

8144400

Reduced:

SO2N5C20H20 (1)

Stoich.:

AB2C5D20E20 (1)

Weight, g/mol:

393.125946

ΔHf, kcal/mol:

66.09

Dipole, Da:

9.36

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.803490

Charge, e:

 0

Chem-info

IUPAC name:

2-(morpholin-4-ylmethyl)-4-phenyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

C1COCC[NH+]1CN2C(=S)N3C4=CC=CC=C4C(=O)N(C3=N2)C5=CC=CC=C5

DOS

IR

Vibrations