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Also known as: 182230-43-9, 2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol, Voriconazole related compound a, (2rs,3rs)-alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1h-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethan, 188416-29-7, Schembl824156
Molecular Formula
C16H14F3N5O
Molecular Weight
349.31  g/mol
InChI Key
BCEHBSKCWLPMDN-UHFFFAOYSA-N

CAS 182230-43-9
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-(1,2,4-triazol-1-yl)butan-2-ol

3. Voriconazole Related Compound A

4. (2rs,3rs)-alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1h-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethan

5. 188416-29-7

6. Schembl824156

7. Chembl303329

8. Dtxsid20411790

9. 2-(2,4-difluorophenyl)-3-(5-fluoro-4-pyrimidinyl)-1-(1h-1,2,4-triazol-1-yl)-2-butanol

10. Albb-022467

11. Bcp22611

12. Mfcd00865610

13. Stl419949

14. Akos015895147

15. Ncgc00389311-01

16. (2r,3s)-2-(2,4-difluorophenyl)-3

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

18. Db-042381

19. Ft-0631154

20. Ft-0658337

21. Ft-0675848

22. Ft-0675849

23. A24982

24. 230a439

25. 2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1h-1,2,4-triazol-1-yl)-2-butanol

26. (2r,3s/2s,3r)-2-(2,4-difluorophenyl)-3-(5-fluoro-4-pyrimidinyl)-1-(1h-1,2,4-triazol-1-yl)-2-butanol

27. 4-pyrimidineethanol, Alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1h-1,2,4-triazol-1-ylmethyl)-

28. 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 349.31 g/mol
Molecular Formula C16H14F3N5O
XLogP31.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass349.11504457 g/mol
Monoisotopic Mass349.11504457 g/mol
Topological Polar Surface Area76.7 Ų
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

BUILDING BLOCK

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