CAS 878671-96-6

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Also known as: 878671-96-6, Lesinurad impurity 12, 5-amino-4-(4-cyclopropyl-1-naphthalenyl)-2,4-dihydro-3h-1,2,4-triazole-3-thione, 3h-1,2,4-triazole-3-thione, 5-amino-4-(4-cyclopropyl-1-naphthalenyl)-2,4-dihydro, 3-amino-4-(4-cyclopropylnaphthalen-1-yl)-1h-1,2,4-triazole-5-thione, 3-amino-4-(4-cyclopropylnaphthalen-1-yl)-4h-1,2,4-triazole-5-thiol

Molecular Formula

C₁₅H₁₄N₄S

Molecular Weight

282.4 g/mol

InChI Key

VHPOGQZYQNLNNN-UHFFFAOYSA-N

1 2D Structure

CAS 878671-96-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-amino-4-(4-cyclopropylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione

2.1.2 InChI

InChI=1S/C15H14N4S/c16-14-17-18-15(20)19(14)13-8-7-10(9-5-6-9)11-3-1-2-4-12(11)13/h1-4,7-9H,5-6H2,(H2,16,17)(H,18,20)

2.1.3 InChI Key

VHPOGQZYQNLNNN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CC1C2=CC=C(C3=CC=CC=C23)N4C(=NNC4=S)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 878671-96-6

2. Lesinurad Impurity 12

3. 5-amino-4-(4-cyclopropyl-1-naphthalenyl)-2,4-dihydro-3h-1,2,4-triazole-3-thione

4. 3h-1,2,4-triazole-3-thione, 5-amino-4-(4-cyclopropyl-1-naphthalenyl)-2,4-dihydro

5. 3-amino-4-(4-cyclopropylnaphthalen-1-yl)-1h-1,2,4-triazole-5-thione

6. 3-amino-4-(4-cyclopropylnaphthalen-1-yl)-4h-1,2,4-triazole-5-thiol

7. 5-amino-4-(4-cyclopropylnaphthalen-1-yl)-4h-[1,2,4]triazole-3-thiol

8. 5-amino-4-(4-cyclopropyl-naphthalen-1-yl)-4h-[1,2,4]triazole-3-thiol

9. 5-amino-4-(4-cyclopropylnaphthalen-1-yl)-2,4-dihydro-3h-1,2,4-triazole-3-thione

10. 3-amino-4-(4-cyclopropyl-1-naphthyl)-1h-1,2,4-triazole-5(4h)-thione

11. Schembl249425

12. Schembl15556488

13. Dtxsid70676418

14. Amy40361

15. Bcp11531

16. Mfcd09991698

17. Zinc40435315

18. Akos015855157

19. Akos016012328

20. Ds-6722

21. Ac-30098

22. Db-077123

23. Cs-0012742

24. Ft-0729511

25. 5-amino-4-(1-cyclopropylnaphthalen-4-yl)-4h-1,2,4-triazole-3-thiol

26. 5-amino-4-(4-cyclopropylnaphthalen-1-yl)4h-1,2,4-triazole-3-thiol

27. 3h-1,2,4-triazole-3-thione,5-amino-4-(4-cyclopropyl-1-naphthalenyl)-2,4-dihydro-

28. 5-amino-4-(4-cyclopropyl-1-naphthyl)-2,4-dihydro-3h-1,2,4-triazole-3-thione

2.3 Create Date

2010-08-06

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₄N₄S
Molecular Weight	282.4 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	282.09391764 g/mol
Monoisotopic Mass	282.09391764 g/mol
Topological Polar Surface Area	85.7 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	445
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1