CAS 67914-86-7

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Also known as: 67914-86-7, [(2r,4r)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate, Cis-2-(2,4-dichlorophenyl)-2-(1h-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-ylmethyl methanesulphonate, (cis-2-((1h-1,2,4-triazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methyl methanesulfonate, Rac,cis-[2-(2,4-dichlorophenyl)-2-(1h-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate, Cis-[2-(2,4-dichlorophenyl)-2-(1h-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate

Molecular Formula

C₁₄H₁₅Cl₂N₃O₅S

Molecular Weight

408.3 g/mol

InChI Key

QIMASXGTWQEFGS-RISCZKNCSA-N

FDA UNII

T2I5SBS81M

1 2D Structure

CAS 67914-86-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R,4R)-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/t11-,14+/m1/s1

2.1.3 InChI Key

QIMASXGTWQEFGS-RISCZKNCSA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

CS(=O)(=O)OC[C@H]1CO[C@](O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl

2.2 Other Identifiers

2.2.1 UNII

T2I5SBS81M

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 67914-86-7

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

3. Cis-2-(2,4-dichlorophenyl)-2-(1h-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-ylmethyl Methanesulphonate

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

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

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

7. T-1333 Free Base

8. Cis-2-(2,4-dichlorophenyl)-2-(1h-1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-4-methanol Mesilate

9. T2i5sbs81m

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

11. Zinc2274715

12. Ac-329

13. Mfcd06410887

14. Akos015961384

15. As-14152

16. Cs-0157098

17. W16715

18. 914d867

19. W-203507

20. ((2r,4r)-2-((1h-1,2,4-triazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methyl Methanesulfonate

21. (cis-2-((1h-1,2,4-triazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methylmethanesulfonate

22. 1,3-dioxolane-4-methanol, 2-(2,4-dichlorophenyl)-2-(1h-1,2,4-triazol-1-ylmethyl)-, 4-methanesulfonate, (2r,4r)-rel-

23. Cis-[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl-methyl)-1,3-dioxolan-4-yl]methyl Methanesulphonate

24. Methanesulfonic Acid [(2r)-2alpha-(2,4-dichlorophenyl)-2beta-(1h-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4beta-yl]methyl Ester

2.4 Create Date

2005-07-13

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	407.0109471 g/mol
Monoisotopic Mass	407.0109471 g/mol
Topological Polar Surface Area	101 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	563
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