Geometry & MOs

Info

ID:	442744
PubChem CID:	135256080
Reduced:	O2N9H21C24 (1)
Stoich.:	A2B9C21D24 (1)
Weight, g/mol:	442.186572
ΔH_f, kcal/mol:	100.03
Dipole, Da:	10.19
IP(EA), eV:	-9.3(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CN(CC1C(=O)O)C2=CC=CC(=N2)CN3C=C(N=N3)C4=NC(=NC(=C4)C5=CC=CC(=C5)C#N)N

DOS

IR

Vibrations