Geometry & MOs

Info

ID:	403048
PubChem CID:	135058518
Reduced:	ClN2O2H9C14 (1)
Stoich.:	AB2C2D9E14 (1)
Weight, g/mol:	299.117095
ΔH_f, kcal/mol:	10.07
Dipole, Da:	7.33
IP(EA), eV:	-8.65(-1.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(6-benzyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)acetonitrile

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)/C(=C/3\C=CC(=O)C=C3O)/NN=C2Cl

DOS

IR

Vibrations