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CAS 115897-54-6
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 Weight 408.3 g/mol
Molecular Formula C14H15Cl2N3O5S
XLogP31.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area101
Heavy Atom Count25
Formal Charge0
Complexity563
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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