Geometry & MOs

Info

ID:

40048

PubChem CID:

8143486

Reduced:

SO2N5C22H24 (1)

Stoich.:

AB2C5D22E24 (1)

Weight, g/mol:

421.157246

ΔHf, kcal/mol:

53.94

Dipole, Da:

12.34

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.797989

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)OC)N2C(=O)C3=CC=CC=C3N4C2=NN(C4=S)C[NH+]5CCCC5

DOS

IR

Vibrations