Geometry & MOs

Info

ID:	324155
PubChem CID:	126677042
Reduced:	ON5C32H33 (1)
Stoich.:	AB5C32D33 (1)
Weight, g/mol:	439.186906
ΔH_f, kcal/mol:	84.84
Dipole, Da:	7.15
IP(EA), eV:	-8.24(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)methyl]pyrazol-1-yl]methyl]-N-(pyridin-4-ylmethyl)benzamide

Drug info:

PubChemData

Smile

CC1=CC=C(N1C2=CC(=CC(=N2)N3C(=CC=C3C)C)C/C(=C/N)/C=NCC4=CC5=C(C=C4)C=C(C=C5)O)C

DOS

IR

Vibrations