1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(4-nitrophenyl)methyl]-1,2,4-triazole

2.1.2 InChI

InChI=1S/C9H8N4O2/c14-13(15)9-3-1-8(2-4-9)5-12-7-10-6-11-12/h1-4,6-7H,5H2

2.1.3 InChI Key

NVRYCUYVBBCXHT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1CN2C=NC=N2)[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 119192-09-5

2. 1-(4-nitrobenzyl)-1h-1,2,4-triazole

3. 1-[(4-nitrophenyl)methyl]-1,2,4-triazole

4. 1-(4-nitrophenyl)methyl-1,2,4-triazole

5. 1-(4-nitrobenzyl)-1,2,4-triazole

6. 1-(4-nitrobenzyl)-1h-[1,2,4]triazole

7. 1-(4-nitro-benzyl)-1h-[1,2,4]triazole

8. Schembl994055

9. Dtxsid60424309

10. Bcp13639

11. Zinc2513725

12. Mfcd03840588

13. Akos013123094

14. Ab16465

15. Ds-0452

16. Ac-14378

17. 1-(4-nitrophenyl) Methyl-1,2,4-triazole

18. Cs-0316626

19. Ft-0642913

20. N1007

21. 192n095

22. A804217

23. Ae-842/34026023

24. 1h-1,2,4-triazole, 1-[(4-nitrophenyl)methyl]-

25. J-503369

2.3 Create Date

2006-04-29

3 Chemical and Physical Properties

Molecular Formula	C₉H₈N₄O₂
Molecular Weight	204.19 g/mol
XLogP3	0.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	76.5
Heavy Atom Count	15
Formal Charge	0
Complexity	223
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

CAS 119192-09-5

CAS 119192-09-5

CHEMISTRY

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