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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Vorozole, 129731-10-8, R-83842, 1e2s9yxv2a, R 83842, 6-[(s)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole

Molecular Formula

C₁₆H₁₃ClN₆

Molecular Weight

324.77 g/mol

InChI Key

XLMPPFTZALNBFS-INIZCTEOSA-N

FDA UNII

1E2S9YXV2A

1 2D Structure

Vorozole

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole

2.1.2 InChI

InChI=1S/C16H13ClN6/c1-22-15-8-12(4-7-14(15)20-21-22)16(23-10-18-9-19-23)11-2-5-13(17)6-3-11/h2-10,16H,1H3/t16-/m0/s1

2.1.3 InChI Key

XLMPPFTZALNBFS-INIZCTEOSA-N

2.1.4 Canonical SMILES

CN1C2=C(C=CC(=C2)C(C3=CC=C(C=C3)Cl)N4C=NC=N4)N=N1

2.1.5 Isomeric SMILES

CN1C2=C(C=CC(=C2)[C@H](C3=CC=C(C=C3)Cl)N4C=NC=N4)N=N1

2.2 Other Identifiers

2.2.1 UNII

1E2S9YXV2A

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (n-methyl-(11c))vorozole

2. 6-((4-chlorophenyl)-(1h-1,2,4-triazol-1-yl)methyl)-1-methyl-1h-benzotriazole

3. R 76713

4. R 83839

5. R 83842

6. R-76713

7. R-83839

8. R-83842

9. Vorozole

10. Vorozole, (+)-isomer

2.3.2 Depositor-Supplied Synonyms

1. Vorozole

2. 129731-10-8

3. R-83842

4. 1e2s9yxv2a

5. R 83842

6. 6-[(s)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole

7. Vorozolum

8. Vorozol

9. 1h-benzotriazole, 6-((4-chlorophenyl)-1h-1,2,4-triazol-1-ylmethyl)-1-methyl-, (s)-

10. (s)-6-((4-chlorophenyl)(1h-1,2,4-triazol-1-yl)methyl)-1-methyl-1h-benzo[d][1,2,3]triazole

11. Vorozol [inn-spanish]

12. Vorozolum [inn-latin]

13. Unii-1e2s9yxv2a

14. Vorozole [usan:inn:ban]

15. Ccris 7482

16. Rivizor (tn)

17. Vorozole [usan]

18. Vorozole (usan/inn)

19. Vorozole [inn]

20. Vorozole [mi]

21. (s)-vorozole

22. Vorozole [mart.]

23. Vorozole [who-dd]

24. Schembl4554

25. Chembl224060

26. Dtxsid20156230

27. Chebi:135387

28. Bcp04202

29. Zinc3791538

30. Bdbm50378780

31. Db13767

32. (+)-(s)-6-(p-chloro-alpha-1h-1,2,4-triazol-1-ylbenzyl)-1-methyl-1h-benzotriazole

33. R76713

34. Hy-19599

35. Bcp0726000088

36. Cs-0015881

37. D03786

38. R-83942

39. Q7941876

40. (+)-(s)-6-(p-chloro-a-1h-1,2,4-triazol-1-ylbenzyl)-1-methyl-1h-benzotriazole

41. (+)-6-[(4-chlorophenyl)(1h-1,2,4-triazol-1-yl)methyl]-1-methyl-1h- Benzotriazole

42. (s)-6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole

43. 1-methyl-6-[(s)-alpha-(1h-1,2,4-triazol-1-yl)-4-chlorobenzyl]-1h-benzotriazole

2.4 Create Date

2006-07-28

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₃ClN₆
Molecular Weight	324.77 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	324.0890221 g/mol
Monoisotopic Mass	324.0890221 g/mol
Topological Polar Surface Area	61.4 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	402
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Antineoplastic Agents

Substances that inhibit or prevent the proliferation of NEOPLASMS. (See all compounds classified as Antineoplastic Agents.)

Aromatase Inhibitors

Compounds that inhibit AROMATASE in order to reduce production of estrogenic steroid hormones. (See all compounds classified as Aromatase Inhibitors.)

4.2 ATC Code

L - Antineoplastic and immunomodulating agents

L02 - Endocrine therapy

L02B - Hormone antagonists and related agents

L02BG - Aromatase inhibitors

L02BG05 - Vorozole

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