Geometry & MOs

Info

ID:	173529
PubChem CID:	75649187
Reduced:	ClN3O3H13C19 (1)
Stoich.:	AB3C3D13E19 (1)
Weight, g/mol:	302.153147
ΔH_f, kcal/mol:	41.17
Dipole, Da:	4.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.153846
Charge, e:	0

Chem-info

IUPAC name:

7-(2,5-dimethylphenyl)-5-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C=C(C2=NC3=CC=CC=C3C(=N2)[O-])Cl)OCC#N

DOS

IR

Vibrations