CAS 1533519-84-4

1 2D Structure

CAS 1533519-84-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C15H13N3S/c19-15-17-16-9-18(15)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-10H,5-6H2,(H,17,19)

2.1.3 InChI Key

UFYFJMMSOUURSF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1533519-84-4

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

3. Lesinurad Impurity 13

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

5. Schembl5524129

6. Dtxsid001151159

7. Amy27874

8. Bcp11529

9. Cs-m3242

10. Ex-a3278

11. Mfcd28404707

12. Akos027250576

13. Zinc145819960

14. Gs-6391

15. Ac-29319

16. A883830

17. 4-(4-cyclopropyl-1-naphthyl)-1,2,4-triazole-5(4h)-thione

18. 4-(4-cyclopropyl-1-naphthalenyl)-2,4-dihydro-3h-1,2,4-triazole-3-thione

19. 4-(4-cyclopropylnaphthalen-1-yl)-2,4-dihydro-3h-1,2,4-triazole-3-thione

20. 4-(4-cyclopropylnaphthalen-1-yl)-4,5-dihydro-1h-1,2,4-triazole-5-thione

21. 4-(4-cyclopropylnaphthalen-1-yl)-4h-1,2,4-triazole-3-thiol;4-(4-cyclopropylnaphthalen-1-yl)-1h-1,2,4-triazole-5(4h)-thione

2.3 Create Date

2012-12-01

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₃N₃S
Molecular Weight	267.4 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	267.08301860 g/mol
Monoisotopic Mass	267.08301860 g/mol
Topological Polar Surface Area	59.7 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	404
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

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