Geometry & MOs

Info

ID:	201897
PubChem CID:	79600818
Reduced:	Cl3N3H8C10 (1)
Stoich.:	A3B3C8D10 (1)
Weight, g/mol:	219.100777
ΔH_f, kcal/mol:	38.22
Dipole, Da:	5.54
IP(EA), eV:	-10.06(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[5-(hydroxymethyl)-1,2-dihydro-1,2,4-triazol-3-ylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

C1=CC(=C(C(=C1)Cl)CC2=NC(=NN2)CCl)Cl

DOS

IR

Vibrations