Geometry & MOs

Info

ID:

40786

PubChem CID:

8144696

Reduced:

SO2N5C19H26 (1)

Stoich.:

AB2C5D19E26 (1)

Weight, g/mol:

387.172896

ΔHf, kcal/mol:

3.62

Dipole, Da:

11.05

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.791319

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)CCN1C(=O)C2=CC=CC=C2N3C1=NN(C3=S)C[NH+]4CCOCC4

DOS

IR

Vibrations