CAS 182230-43-9

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18 Related Intermediates

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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

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 Formula	C₁₆H₁₄F₃N₅O
Molecular Weight	349.31 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	349.11504457 g/mol
Monoisotopic Mass	349.11504457 g/mol
Topological Polar Surface Area	76.7 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	448
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1