Geometry & MOs

Info

ID:	441703
PubChem CID:	135241434
Reduced:	O3N8H26C30 (1)
Stoich.:	A3B8C26D30 (1)
Weight, g/mol:	426.191657
ΔH_f, kcal/mol:	94.42
Dipole, Da:	9.9
IP(EA), eV:	-9.09(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-amino-6-[1-[[6-(propan-2-yloxymethyl)pyridin-2-yl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile

Drug info:

PubChemData

Smile

CC(C1=CC=CC(=N1)CN2C=C(N=N2)C3=NC(=NC(=C3)C4=CC=CC(=C4)C#N)NC(=O)COC5=CC=CC=C5)OC

DOS

IR

Vibrations