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CAS 182230-43-9
PharmaCompass
CAS 182230-43-9
Also known as: 182230-43-9, 2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1h-1,2,4-triazol-1-yl)butan-2-ol, 2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol, (2r,3s/2s,3r)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1h-1,2,4-triazol-1-yl)butan-2-ol, Ac1nqyv8, Schembl824156
Molecular Formula
C16H14F3N5O
Molecular Weight
349.317  g/mol
InChI Key
BCEHBSKCWLPMDN-UHFFFAOYSA-N

1 2D Structure

CAS 182230-43-9

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
2.1.2 InChI
InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3
2.1.3 InChI Key
BCEHBSKCWLPMDN-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(C1=NC=NC=C1F)C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 182230-43-9

2. 2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1h-1,2,4-triazol-1-yl)butan-2-ol

3. 2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

4. (2r,3s/2s,3r)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1h-1,2,4-triazol-1-yl)butan-2-ol

5. Ac1nqyv8

6. Schembl824156

7. Chembl303329

8. Dtxsid20411790

9. Bcehbskcwlpmdn-uhfffaoysa-n

10. Molport-009-194-210

11. (2s,3r)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

12. Albb-022467

13. Mfcd00865610

14. Sbb066112

15. Stl419949

16. Akos015895147

17. An-8240

18. Ls41050

19. (2r,3s)-2-(2,4-difluorophenyl)-3

20. Ak405182

21. Ft-0658337

22. R3922

23. A24982

24. 230a439

25. I06-0415

26. 2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1h-1,2,4-triazol-1-yl)-2-butanol

27. ( 2r.3s/2s,3r)-2-(2,4-difluorophenyl)-3-(5-fluoro-4-pyrimidinyl)-1-(1h-1,2,4-triazol-yl)-2-butanol

28. 4-pyrimidineethanol, Alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1h-1,2,4-triazol-1-ylmethyl)-

29. 4-pyrimidineethanol, Alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1h-1,2,4-triazol-1-ylmethyl)-, (alpha-r,beta-s)-

30. Ad(2,4-difluorophenyl)-5-fluoro-b-methyl-a-(1h-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol

2.3 Create Date
2005-10-07
3 Chemical and Physical Properties
Molecular Weight 349.317 g/mol
Molecular Formula C16H14F3N5O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass349.115 g/mol
Monoisotopic Mass349.115 g/mol
Topological Polar Surface Area76.7 A^2
Heavy Atom Count25
Formal Charge0
Complexity448
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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