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Ticagrelor

Athanor · official

C23H28F2N6O4S · 522.6 g/mol

IUPAC name: (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol

Also called Brilinta, Brilique, P2Y12 inhibitor, antiplatelet

Drugs
Open in Athanor
The structure of Ticagrelor
Drawn from its SMILES with RDKit
Harmful or irritantEnvironmental hazardWarningCauses serious eye irritation · Toxic to aquatic life with long lasting effects

Names and identifiers

IUPAC name
(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
Synonyms
Brilinta, Brilique, P2Y12 inhibitor
+ 37 more

antiplatelet, Possia, AZD-6140, AZD6140, AR-C126532XX, AZD 6140, GLH0314RVC, CHEBI:68558, DTXSID901009337, (1S,2S,3R,5S)-3-(7-((1R,2S)-2-(3,4-Difluorophenyl)cyclopropylamino)-5-(propylthio)-3H-(1,2,3)triazolo(4,5-d)pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol, 1,2-Cyclopentanediol, 3-(7-(((1R,2S)-2-(3,4-difluorophenyl)cyclopropyl)amino)-5-(propylthio)-3H-1,2,3-triazolo(4,5-d)pyrimidin-3-yl)-5-(2-hydroxyethoxy)-, (1S,2S,3R,5S)-, (1S,2S,3R,5S)-3-(7-((1R,2S)-2-(3,4-difluorophenyl)cyclopropylamino)-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol, (1S,2S,3R,5S)-3-(7-{[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino}-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol, (1S,2S,3R,5S)-3-[7-{[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino}-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol, ticagrelorum, (1S,2S,3R,5S)-3-(7-(((1R,2S)-2-(3,4-difluorophenyl)cyclopropyl)amino)-5-(propylsulfanyl)-3H-(1,2,3)triazolo(4,5-d)pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol, (1S,2S,3R,5S)-3-(7-(((1R,2S)-2-(3,4-difluorophenyl)cyclopropyl)amino)-5-propylsulfanyltriazolo(5,4-d)pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol, (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[5,4-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol, 1,2-Cyclopentanediol, 3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-(propylthio)-3H-1,2,3-triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)-, (1S,2S,3R,5S)-, RefChem:56923, B01AC24, DTXCID501436166, TICARGRELOR, (1S,2S,3R,5S)-3-(7-(((1R,2S)-2-(3,4-difluorophenyl)cyclopropyl)amino)-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol, MFCD09954148, (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-DIFLUOROPHENYL)CYCLOPROPYL]AMINO]-5-(PROPYLTHIO)-3H-1,2,3-TRIAZOLO[4,5-D]PYRIMIDIN-3-YL]-5-(2-HYDROXYETHOXY)-1,2-CYCLOPENTANEDIOL, TICAGRELOR [USP-RS], SCHEMBL1979652, (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol, TICAGRELOR [ORANGE BOOK], 1,2-Cyclopentanediol,3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-(propylthio)-3H-1,2,3-triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)-,(1S,2S,3R,5S)-, C23H28F2N6O4S, Ticagrelor Form, (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-D1,2-Cyclopentanediolifluorophenyl)cyclopropyl]amino]-5-(propylthio)-3H-1,2,3-triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)-1,2-cyclopentanediol, (1s,2s,3r,5s)-3-[7-[[(1r,2s)-2-(3,4-difluorophenyl)-cyclopropyl]amino]-5-(propylthio)-3h-[1,2,3]-triazolo[4,5-d]pyrimidine-3-yl]-5-(2-hydroxyethoxy) cyclopentane-1,2-diol, Ticagrelor [USAN], UNII-GLH0314RVC

Molecular formula
C23H28F2N6O4S
Empirical formula
C23H28F2N6O4S
Molecular weight
522.6 g/mol
Exact mass
522.18608
CAS number
274693-27-5
PubChem CID
9871419
Canonical SMILES
CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)OCCO)NC4CC4C5=CC(=C(C=C5)F)F
Isomeric SMILES
CCCSC1=NC(=C2C(=N1)N(N=N2)[C@@H]3C[C@@H]([C@H]([C@H]3O)O)OCCO)N[C@@H]4C[C@H]4C5=CC(=C(C=C5)F)F
InChI
InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(35-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12-,15+,16+,17-,19-,20+/m0/s1
InChIKey
OEKWJQXRCDYSHL-FNOIDJSQSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
36
Rings
5
Aromatic rings
3
Fraction sp³ carbons (Fsp3)
0.57
H-bond donors
4
H-bond acceptors
10 computed here · PubChem 12
Rotatable bonds
10
TPSA (Ų)
138.4 computed here · PubChem 164
Formal charge
0
XLogP3
2 PubChem
Complexity
736 PubChem
Stereocenters
3 defined, 3 undefinedCIP: C9: undefined · C11: undefined · C24: undefined · C26: R · C31: R · C33: S
Double-bond geometry
None specified
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C52.86%
  • H5.40%
  • F7.27%
  • N16.08%
  • O12.25%
  • S6.14%

Isotope pattern

100%522.18628%523.1899.2%524.1871.8%525.188526.189

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
2.01 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-4 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
4.51 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 522.58
  • log P ≤ 5 (Crippen): 2.01
  • H-bond donors ≤ 5: 4
  • H-bond acceptors ≤ 10: 10

Breaks 1 of the four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Warning

Most widely reported: 71 company reports to ECHA. Source [2].

  • Harmful or irritant
  • Environmental hazard
  • H319Causes serious eye irritation (90.1% of reports)
  • H411Toxic to aquatic life with long lasting effects (95.8% of reports)

Precautionary statements: P264+P265, P273, P280, P305+P351+P338, P337+P317, P391, P501

View all classifications (2)
  • [2] European Chemicals Agency (ECHA) · 71 reports · WarningH319, H411
  • [1] Hazardous Substances Data Bank (HSDB) · WarningH315, H319, H335

Storage

  • Store at 25 °C (77 °F); excursions permitted to 15 deg to 30 °C (59 deg to 86 °F).[1]
  • Keep container tightly closed in a dry and well-ventilated place.[1]

Incompatibilities

  • Incompatible materials: Strong oxidizing agents[1]

Safety data sheets on the supplier’s page: Protheragen, MedChemexpress MCE, AstaTech, Inc..

Always read the supplier’s safety data sheet before working with it.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
  2. [2]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  3. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  4. ·Literature on PubChem

Data last updated 2026-10-14.