Geometry & MOs

Info

ID:	50251
PubChem CID:	12012767
Reduced:	PN2O3C20H21 (1)
Stoich.:	AB2C3D20E21 (1)
Weight, g/mol:	348.050396
ΔH_f, kcal/mol:	-105.08
Dipole, Da:	2.12
IP(EA), eV:	-9.31(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5R,7R)-7-(benzenesulfonyl)-5-(trifluoromethyl)-6,7-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-ol

Drug info:

PubChemData

Smile

CCOP(=O)(C1=NC(=CN=C1C2=CC=CC=C2)C3=CC=CC=C3)OCC

DOS

IR

Vibrations