Geometry & MOs

Info

ID:

40134

PubChem CID:

8143620

Reduced:

SN5C14H20 (1)

Stoich.:

AB5C14D20 (1)

Weight, g/mol:

378.138856

ΔHf, kcal/mol:

88.87

Dipole, Da:

12.28

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.038341

Charge, e:

 1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC[NH+](CC1)CCN2C(=NNC2=S)C3=CN=CC=C3

DOS

IR

Vibrations