Geometry & MOs

Info

ID:	187123
PubChem CID:	77532653
Reduced:	SF3O3N6H21C25 (1)
Stoich.:	AB3C3D6E21F25 (1)
Weight, g/mol:	443.300873
ΔH_f, kcal/mol:	-97.78
Dipole, Da:	2.2
IP(EA), eV:	-8.86(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[7-[(2-hydroxy-1-phenylethyl)amino]-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol

Drug info:

PubChemData

Smile

CC(C(CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C4=C(C=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)F)C=N3

DOS

IR

Vibrations