Geometry & MOs

Info

ID:	141377
PubChem CID:	52870552
Reduced:	Cl2O2N4C21H28 (1)
Stoich.:	A2B2C4D21E28 (1)
Weight, g/mol:	355.110296
ΔH_f, kcal/mol:	-41.99
Dipole, Da:	5.18
IP(EA), eV:	-8.88(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-phenacylacetamide

Drug info:

PubChemData

Smile

C[C@H]1CN(C[C@@H](O1)C)CC2CCN(CC2)CC3=NN=C(O3)C4=C(C=C(C=C4)Cl)Cl

DOS

IR

Vibrations