Geometry & MOs

Info

ID:

132689

PubChem CID:

51401552

Reduced:

SN4O4H11C13 (1)

Stoich.:

AB4C4D11E13 (1)

Weight, g/mol:

334.211724

ΔHf, kcal/mol:

-23.82

Dipole, Da:

2.39

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.900184

Charge, e:

 0

Chem-info

IUPAC name:

6-tert-butyl-8-[(Z)-(2-methoxycyclohexyl)methylideneamino]-5,6-dihydro-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one

Drug info:

PubChemData

Smile

C1OC2=C(O1)C=C(C=C2)CNC(=O)CSC3=NC(=CN=N3)[O-]

DOS

IR

Vibrations