CAS 115897-54-6

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Also known as: 115897-54-6, [2-(2,4-dichlorophenyl)-2-(1h-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate, [2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate, 2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl methyl)-1,3-dioxolane-4-yl methyl methane sulfonate, 67914-86-7, C14h15cl2n3o5s

Molecular Formula

C₁₄H₁₅Cl₂N₃O₅S

Molecular Weight

408.3 g/mol

InChI Key

QIMASXGTWQEFGS-UHFFFAOYSA-N

1 2D Structure

CAS 115897-54-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate

2.1.2 InChI

InChI=1S/C14H15Cl2N3O5S/c1-25(20,21)23-6-11-5-22-14(24-11,7-19-9-17-8-18-19)12-3-2-10(15)4-13(12)16/h2-4,8-9,11H,5-7H2,1H3

2.1.3 InChI Key

QIMASXGTWQEFGS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CS(=O)(=O)OCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 115897-54-6

2. [2-(2,4-dichlorophenyl)-2-(1h-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl Methanesulfonate

3. [2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl Methanesulfonate

4. 2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl Methyl)-1,3-dioxolane-4-yl Methyl Methane Sulfonate

5. 67914-86-7

6. C14h15cl2n3o5s

7. Itraconazole Impurity 7

8. Triazole-based Ligand, 18

9. Itraconazole Sulfonate Impurity

10. Chembl410503

11. Schembl9283241

12. Bdbm21167

13. Cis-[2-(2,4-dichlorophenyl)-2-(1h-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl Methanesulfonate

14. Mfcd00806008

15. Stk753364

16. Akos000583102

17. Akos025245596

18. Db-041289

19. Ft-0642822

20. Ft-0657654

21. Sr-01000316975

22. Sr-01000316975-1

23. (2-((1h-1,2,4-triazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methyl Methanesulfonate

24. 2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl Methyl)-1,3-dioxalane-4-yl Methyl Methane Sulfonate

25. 2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl Methyl)-1,3-dioxalane4-yl Methyl Methane Sulfonate

2.3 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₅Cl₂N₃O₅S
Molecular Weight	408.3 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	101
Heavy Atom Count	25
Formal Charge	0
Complexity	563
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