Geometry & MOs

Info

ID:

173400

PubChem CID:

75634363

Reduced:

SN2O2C15H17 (1)

Stoich.:

AB2C2D15E17 (1)

Weight, g/mol:

341.197751

ΔHf, kcal/mol:

-15.26

Dipole, Da:

2.82

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.975973

Charge, e:

 1

Chem-info

IUPAC name:

5,7-bis(3-methoxyphenyl)-2,3,3a,4,5,6,7,8-octahydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium

Drug info:

PubChemData

Smile

CCOC(=C1C(N=C(N=C1C)SC)C2=CC=CC=C2)[O-]

DOS

IR

Vibrations