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Also known as: 95885-13-5, 5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one, 3-ethyl-4-(2-phenoxyethyl)-1h-1,2,4-triazol-5-one, 3-ethyl-4-(2-phenoxyethyl)-1h-1,2,4-triazol-5(4h)-one, 3-ethyl-4-(2-phenoxyethyl)-4,5-dihydro-1h-1,2,4-triazol-5-one, 5-ethyl-2,4-dihydro-4-(2-phenoxyethyl)-3h-1,2,4-triazole-3-one (ept)
Molecular Formula
C12H15N3O2
Molecular Weight
233.27  g/mol
InChI Key
STUGRPIYVZOYAH-UHFFFAOYSA-N

CAS	95885-13-5
1 2D Structure

CAS	95885-13-5

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3-ethyl-4-(2-phenoxyethyl)-1H-1,2,4-triazol-5-one
2.1.2 InChI
InChI=1S/C12H15N3O2/c1-2-11-13-14-12(16)15(11)8-9-17-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,16)
2.1.3 InChI Key
STUGRPIYVZOYAH-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCC1=NNC(=O)N1CCOC2=CC=CC=C2
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 95885-13-5

2. 5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one

3. 3-ethyl-4-(2-phenoxyethyl)-1h-1,2,4-triazol-5-one

4. 3-ethyl-4-(2-phenoxyethyl)-1h-1,2,4-triazol-5(4h)-one

5. 3-ethyl-4-(2-phenoxyethyl)-4,5-dihydro-1h-1,2,4-triazol-5-one

6. 5-ethyl-2,4-dihydro-4-(2-phenoxyethyl)-3h-1,2,4-triazole-3-one (ept)

7. 5-ethyl-4-(2-phenoxyethyl)-2h-1,2,4-triazol-3-one

8. 5-ethyl-2,4-dihydro-4-(2-phenoxyethyl)-3h-1,2,4-triazole-3-one

9. Ec 414-470-3

10. Oprea1_144600

11. Mls006011369

12. 4-(2-phenoxyethyl)-5-ethyl-1,2,4-triazol-3-one

13. Schembl8478100

14. Dtxsid50275620

15. Akos015907069

16. Ac-15489

17. As-71288

18. Smr004703204

19. Db-057611

20. Cs-0335854

21. Ns00004263

22. J-517472

23. 5-ethyl-4-(2-phenoxyethyl)-4h-1,2,4-triazol-3-ol

24. 5-ethyl-4-(2-phenoxyethyl)-2h-1,2,4-triazol-3(4h)-one

25. 5-ethyl-4-(2-phenoxyethyl)-1,2,4-triazol-3-one, Aldrichcpr

26. 5-ethyl-4-(2-phenoxyethyl)-2,4-dihydro-3h-1,2,4-triazol-3-one

2.3 Create Date
2005-08-08
3 Chemical and Physical Properties
Molecular Weight 233.27 g/mol
Molecular Formula C12H15N3O2
XLogP31.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area53.9
Heavy Atom Count17
Formal Charge0
Complexity298
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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