Geometry & MOs

Info

ID:

40310

PubChem CID:

8143909

Reduced:

OSN5C19H26 (1)

Stoich.:

ABC5D19E26 (1)

Weight, g/mol:

371.177982

ΔHf, kcal/mol:

41.15

Dipole, Da:

10.36

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.796369

Charge, e:

 0

Chem-info

IUPAC name:

4-(3-methylbutyl)-2-(pyrrolidin-1-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+]4CCCC4

DOS

IR

Vibrations