Geometry & MOs

Info

ID:	442729
PubChem CID:	135256000
Reduced:	O2N8H24C25 (1)
Stoich.:	A2B8C24D25 (1)
Weight, g/mol:	412.176007
ΔH_f, kcal/mol:	97.42
Dipole, Da:	7.11
IP(EA), eV:	-8.98(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COCC1=CC=CC(=N1)CN2C=C(N=N2)C3=NC(=NC(=C3)C4=CC=CC(=C4)C#N)N5CC[C@H](C5)O

DOS

IR

Vibrations