Geometry & MOs

Info

ID:	324168
PubChem CID:	126677059
Reduced:	N2O2F3C13H21 (1)
Stoich.:	A2B2C3D13E21 (1)
Weight, g/mol:	330.134142
ΔH_f, kcal/mol:	-222.16
Dipole, Da:	5.76
IP(EA), eV:	-9.46(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]pyrazol-1-yl]methyl]benzonitrile

Drug info:

PubChemData

Smile

CCC1CC(C(N(C1)C(=O)CC(F)(F)F)C(C)N=O)C

DOS

IR

Vibrations