CAS 241479-74-3

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Also known as: 241479-74-3, Isavuconazole impurity 6, (2s,3r)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanenitrile, (alphas,betar)-beta-(2,5-difluorophenyl)-beta-hydroxy-alpha-methyl-1h-1,2,4-triazole-1-butanenitrile, Schembl1656831, Dtxsid401129526

Molecular Formula

C₁₃H₁₂F₂N₄O

Molecular Weight

278.26 g/mol

InChI Key

SYSUFNUKZJVPBI-TVQRCGJNSA-N

1 2D Structure

CAS 241479-74-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3R)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanenitrile

2.1.2 InChI

InChI=1S/C13H12F2N4O/c1-9(5-16)13(20,6-19-8-17-7-18-19)11-4-10(14)2-3-12(11)15/h2-4,7-9,20H,6H2,1H3/t9-,13+/m0/s1

2.1.3 InChI Key

SYSUFNUKZJVPBI-TVQRCGJNSA-N

2.1.4 Canonical SMILES

CC(C#N)C(CN1C=NC=N1)(C2=C(C=CC(=C2)F)F)O

2.1.5 Isomeric SMILES

C[C@@H](C#N)[C@](CN1C=NC=N1)(C2=C(C=CC(=C2)F)F)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 241479-74-3

2. Isavuconazole Impurity 6

3. (2s,3r)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanenitrile

4. (alphas,betar)-beta-(2,5-difluorophenyl)-beta-hydroxy-alpha-methyl-1h-1,2,4-triazole-1-butanenitrile

5. Schembl1656831

6. Dtxsid401129526

7. 1286729-93-8

8. Cs-z0013

9. Mfcd28411477

10. Zinc81956485

11. Akos027250773

12. Ds-9076

13. Ac-31068

14. Cs-0012464

15. A854829

16. (2s,3r)-3-(2,5-difluoro-phenyl)-3-hydroxy-2-methyl-4-[1,2,4]triazol-1-yl-butyronitrile

17. 3-(2,5-difluoro-phenyl)-3-hydroxy-2-methyl-4-[1,2,4]triazol-1-yl-butyronitrile

18. Rel-(2r,3s)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1h-1,2,4-triazol-1-yl)butanenitrile

2.3 Create Date

2011-10-03

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₂F₂N₄O
Molecular Weight	278.26 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	278.09791734 g/mol
Monoisotopic Mass	278.09791734 g/mol
Topological Polar Surface Area	74.7 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	388
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1