Geometry & MOs

Info

ID:	420717
PubChem CID:	135114697
Reduced:	ClN2O2C21H27 (1)
Stoich.:	AB2C2D21E27 (1)
Weight, g/mol:	315.217144
ΔH_f, kcal/mol:	-48.14
Dipole, Da:	3.41
IP(EA), eV:	-8.77(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-amine

Drug info:

PubChemData

Smile

CN1CCC[C@]2([C@H]1CN(CC2)CC3=CC=C(O3)C4=CC=CC=C4Cl)CO

DOS

IR

Vibrations