Geometry & MOs

Info

ID:

320127

PubChem CID:

126658380

Reduced:

OCl2N6H14C19 (1)

Stoich.:

AB2C6D14E19 (1)

Weight, g/mol:

426.118271

ΔHf, kcal/mol:

121.38

Dipole, Da:

3.49

IP(EA), eV:

 -8.78(-1.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-chloro-8-methyl-6-[2-(6-methyl-1,2,3,4-tetrahydropyrimidin-5-yl)-5-(trifluoromethyl)phenoxy]-2,3-dihydro-[1,2,4]triazolo[4,3-b]pyridazine

Drug info:

PubChemData

Smile

C1NC=C(C=N1)C2=C(C=CC(=C2)Cl)OC3=NN(C(=N)C4=CC=CC=C43)C(=N)Cl

DOS

IR

Vibrations