Geometry & MOs

Info

ID:	342105
PubChem CID:	127264818
Reduced:	BrSN2O5C16H21 (1)
Stoich.:	ABC2D5E16F21 (1)
Weight, g/mol:	326.149124
ΔH_f, kcal/mol:	-154.33
Dipole, Da:	7.15
IP(EA), eV:	-8.81(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-methyl-2-[methyl([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]pyrimidine-5-carboxylate

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)C=CC(=O)N2CCN(CC2)S(=O)(=O)CBr)OC

DOS

IR

Vibrations