CAS 170863-34-0

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Also known as: 170863-34-0, (2r,3r)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanethioamide, Yl)thiobutyramide, (alphar,betar)-beta-(2,4-difluorophenyl)-beta-hydroxy-alpha-methyl-1h-1,2,4-triazole-1-butanethioamide, Isavuconazole impurity 15, (

Molecular Formula

C₁₃H₁₄F₂N₄OS

Molecular Weight

312.34 g/mol

InChI Key

LZFBOQOMPIKJBI-ISVAXAHUSA-N

1 2D Structure

CAS 170863-34-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanethioamide

2.1.2 InChI

InChI=1S/C13H14F2N4OS/c1-8(12(16)21)13(20,5-19-7-17-6-18-19)10-3-2-9(14)4-11(10)15/h2-4,6-8,20H,5H2,1H3,(H2,16,21)/t8-,13+/m0/s1

2.1.3 InChI Key

LZFBOQOMPIKJBI-ISVAXAHUSA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 170863-34-0

2. (2r,3r)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanethioamide

3. Yl)thiobutyramide

4. (alphar,betar)-beta-(2,4-difluorophenyl)-beta-hydroxy-alpha-methyl-1h-1,2,4-triazole-1-butanethioamide

5. Isavuconazole Impurity 15

6. (

7. Ar,

8. Ar)-

9. A-(2,4-difluorophenyl)-

10. A-hydroxy-

11. A-methyl-1h-1,2,4-triazole-1-butanethioamide

12. Schembl1657829

13. Dtxsid50443549

14. Zinc39175783

15. A1-03607

16. (2r,3r)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1h-1,2,4-triazol-1-

17. (2r,3r)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1h-1,2,4-triazol-1-yl)butanethioamide

18. (2r,3r)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1h-1,2,4-triazole-1-yl)butanethioamide

19. 1175536-51-2

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₄F₂N₄OS
Molecular Weight	312.34 g/mol
XLogP3	0.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	312.08563858 g/mol
Monoisotopic Mass	312.08563858 g/mol
Topological Polar Surface Area	109 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	389
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

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