Geometry & MOs

Info

ID:

40139

PubChem CID:

8143627

Reduced:

OSN5C17H20 (1)

Stoich.:

ABC5D17E20 (1)

Weight, g/mol:

341.131031

ΔHf, kcal/mol:

74.31

Dipole, Da:

12.05

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.791910

Charge, e:

 0

Chem-info

IUPAC name:

4-prop-2-enyl-2-(pyrrolidin-1-ylmethyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

C=CCN1C(=O)C2=CC=CC=C2N3C1=NN(C3=S)C[NH+]4CCCC4

DOS

IR

Vibrations