Geometry & MOs

Info

ID:

172693

PubChem CID:

75542147

Reduced:

SO2N5C15H16 (1)

Stoich.:

AB2C5D15E16 (1)

Weight, g/mol:

342.102471

ΔHf, kcal/mol:

13.83

Dipole, Da:

6.43

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.887432

Charge, e:

 1

Chem-info

IUPAC name:

N-cyclopentyl-4-methyl-5-oxo-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-4-ium-8-carboxamide

Drug info:

PubChemData

Smile

CCC(C)NC(=O)C1=CC2=C(C=C1)C(=O)[N+](=C3N2C(=S)N=N3)C

DOS

IR

Vibrations