CAS 1175536-50-1

1 2D Structure

CAS 1175536-50-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3R)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol;methanesulfonic acid

2.1.2 InChI

InChI=1S/C12H13F2N3O2.CH4O3S/c1-8(18)12(19,5-17-7-15-6-16-17)10-3-2-9(13)4-11(10)14;1-5(2,3)4/h2-4,6-8,18-19H,5H2,1H3;1H3,(H,2,3,4)/t8-,12-;/m1./s1

2.1.3 InChI Key

RWPFLARVZWFRBO-DAIXLEOSSA-N

2.1.4 Canonical SMILES

CC(C(CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)O.CS(=O)(=O)O

2.1.5 Isomeric SMILES

C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)O.CS(=O)(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1175536-50-1

2. (2r,3r)-2-(2,4-difluorophenyl)-1-(1h-1,2,4-triazol-1-yl)butane-2,3-diol With Methanesulfonate

3. (2r,3r)- 2-(2,4-difluorophenyl)-1-(1h-1,2,4-triazol-1-yl)-2,3-butanediol Methanesulfonate

4. (2r,3r)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol;methanesulfonic Acid

5. (2r,3r)-2-(2,4-difluorophenyl)-1-(1h-1,2,4-triazol-1-yl)-2,3-butanediol Methanesulfonate

6. (2r,3r)-2-(2,4-difluorophenyl)-1-(1h-1,2,4-triazol-1-yl)butane-2,3-diol Methanesulfonate

7. Ep-f

8. (2r,3r)-2-(2,4-difluorophenyl)-1-(1h-1,2,4-triazol-1-yl)butane-2,3-diol; Methanesulfonic Acid

9. Bcp14907

10. Mfcd28964178

11. Akos028109794

12. Cs-w018466

13. Ds-19491

14. (2r,3r)-2-(2,4-difluorophenyl)-1-(1h-1,2,4-triazol-1-yl)butane-2,3-diolwithmethanesulfonate

2.3 Create Date

2016-01-27

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₇F₂N₃O₅S
Molecular Weight	365.36 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Exact Mass	365.08569815 g/mol
Monoisotopic Mass	365.08569815 g/mol
Topological Polar Surface Area	134 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	403
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	2

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