Geometry & MOs

Info

ID:	441720
PubChem CID:	135241881
Reduced:	OSCl2N5C21H23 (1)
Stoich.:	ABC2D5E21F23 (1)
Weight, g/mol:	442.186572
ΔH_f, kcal/mol:	29.47
Dipole, Da:	4.55
IP(EA), eV:	-8.83(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1C(C2(CCN(CC2)C3=NC=C(N4C3=CN=C4)SC5=C(C(=CC=C5)Cl)Cl)CO1)N

DOS

IR

Vibrations