Geometry & MOs

Info

ID:	132651
PubChem CID:	51393164
Reduced:	FO2N4H18C22 (1)
Stoich.:	AB2C4D18E22 (1)
Weight, g/mol:	332.163711
ΔH_f, kcal/mol:	70.07
Dipole, Da:	14.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.942669
Charge, e:	0

Chem-info

IUPAC name:

(7S)-5-(3,4-dimethylphenyl)-7-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

Drug info:

PubChemData

Smile

C1[C@@H](NC2=[N+]([C@@H]1C3=CC=CC=C3F)C4=CC=CC=C4N2)C5=CC(=CC=C5)[N+](=O)[O-]

DOS

IR

Vibrations