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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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CHEMISTRY
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Chemistry

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Also known as: 130773-02-3, Atolant, Neticonazole hydrochloride [jan], Neticonazole (hydrochloride), Pkf582zh6p, Ss-717

Molecular Formula

C₁₇H₂₃ClN₂OS

Molecular Weight

338.9 g/mol

InChI Key

HAHMABKERDVYCH-ZUQRMPMESA-N

FDA UNII

PKF582ZH6P

1 2D Structure

Neticonazole Hydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(E)-2-methylsulfanyl-1-(2-pentoxyphenyl)ethenyl]imidazole;hydrochloride

2.1.2 InChI

InChI=1S/C17H22N2OS.ClH/c1-3-4-7-12-20-17-9-6-5-8-15(17)16(13-21-2)19-11-10-18-14-19;/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3;1H/b16-13+;

2.1.3 InChI Key

HAHMABKERDVYCH-ZUQRMPMESA-N

2.1.4 Canonical SMILES

CCCCCOC1=CC=CC=C1C(=CSC)N2C=CN=C2.Cl

2.1.5 Isomeric SMILES

CCCCCOC1=CC=CC=C1/C(=C\SC)/N2C=CN=C2.Cl

2.2 Other Identifiers

2.2.1 UNII

PKF582ZH6P

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1-(2-(methylthio)-1-(2-(pentyloxy)phenyl)ethenyl)-1h-imidazole

2. Neticonazole

3. Ss-717

4. Ss717

2.3.2 Depositor-Supplied Synonyms

1. 130773-02-3

2. Atolant

3. Neticonazole Hydrochloride [jan]

4. Neticonazole (hydrochloride)

5. Pkf582zh6p

6. Ss-717

7. 1-[(e)-2-methylsulfanyl-1-(2-pentoxyphenyl)ethenyl]imidazole;hydrochloride

8. 1-[2-methylsulfanyl-1-(2-pentoxyphenyl)ethenyl]imidazole Hydrochloride

9. Neticonazole Hydrochloride (jan)

10. Ss717

11. Unii-pkf582zh6p

12. Newral

13. Atolant (tn)

14. (e)-(1-(2-pentyloxyphenyl)-1-imidazolyl-2-methylthio)ethylene Hydrochloride

15. (e)-1-(2-(methylthio)-1-(2-(pentyloxy)phenyl)ethenyl)-1h-imidazole Monohydrochloride

16. Schembl36681

17. Chebi:31900

18. (e)-1-(2-(methylthio)-1-(2-(pentyloxy)phenyl)vinyl)-1h-imidazole Hydrochloride

19. Ss 717

20. Akos037515631

21. Ccg-267906

22. Neticonazole Hydrochloride [mi]

23. 1h-imidazole, 1-(2-(methylthio)-1-(2-(pentyloxy)phenyl)ethenyl)-, Monohydrochloride, (e)-

24. Bs-15159

25. Neticonazole Hydrochloride [mart.]

26. Neticonazole Hydrochloride [who-dd]

27. Hy-128365

28. Cs-0099200

29. S4878

30. D01620

31. Q27286599

32. 1-((e)-1-(2-amoxyphenyl)-2-(methylthio)vinyl)imidazole Hydrochloride

33. 1-{(e)-2-(methylsulfanyl)-1-[2-(pentyloxy)phenyl]vinyl}-1h-imidazol-3-ium Chloride

34. 1-{(e)-2-(methylsulfanyl)-1-[2-(pentyloxy)phenyl]vinyl}-1h-imidazole Hydrochloride

35. 1-{(e)-2-(methylthio)-1-[2-(pentyloxy)phenyl]vinyl}-1h-imidazol-3-ium Chloride

36. 1-{(e)-2-(methylthio)-1-[2-(pentyloxy)phenyl]vinyl}-1h-imidazole Hydrochloride

2.4 Create Date

2005-10-11

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₃ClN₂OS
Molecular Weight	338.9 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	8
Exact Mass	338.1219622 g/mol
Monoisotopic Mass	338.1219622 g/mol
Topological Polar Surface Area	52.4 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	322
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2