077T936

Synopsis, Chemistry

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Also known as: 1077-93-6, Ternidazole [inn], 3-(2-methyl-5-nitroimidazol-1-yl)propan-1-ol, 4n8r018qb0, 3-(2-methyl-5-nitro-1h-imidazol-1-yl)propan-1-ol, Ternidazol

Molecular Formula

C₇H₁₁N₃O₃

Molecular Weight

185.18 g/mol

InChI Key

DUOHVNSMLSPTMI-UHFFFAOYSA-N

FDA UNII

4N8R018QB0

1 2D Structure

077T936

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(2-methyl-5-nitroimidazol-1-yl)propan-1-ol

2.1.2 InChI

InChI=1S/C7H11N3O3/c1-6-8-5-7(10(12)13)9(6)3-2-4-11/h5,11H,2-4H2,1H3

2.1.3 InChI Key

DUOHVNSMLSPTMI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=NC=C(N1CCCO)[N+](=O)[O-]

2.2 Other Identifiers

2.2.1 UNII

4N8R018QB0

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (3-(2-methyl-5-nitroimidazol-1-yl)-propan-1-ol)

2. 3-(2-methyl-5-nitroimidazol-1-yl)-propan-1-ol

2.3.2 Depositor-Supplied Synonyms

1. 1077-93-6

2. Ternidazole [inn]

3. 3-(2-methyl-5-nitroimidazol-1-yl)propan-1-ol

4. 4n8r018qb0

5. 3-(2-methyl-5-nitro-1h-imidazol-1-yl)propan-1-ol

6. Ternidazol

7. Ternidazolum

8. Ternidazol [inn-spanish]

9. Ternidazolum [inn-latin]

10. 1-(3-hydroxypropyl)-2-methyl-5-nitro-1h-imidazole

11. Unii-4n8r018qb0

12. Einecs 214-077-5

13. 1h-imidazole-1-propanol, 2-methyl-5-nitro-

14. Ternidazole [mart.]

15. Ternidazole [who-dd]

16. Chembl185647

17. Schembl2108944

18. Dtxsid60862525

19. Zinc1846040

20. 2-methyl-5-nitroimidazole-1-propanol

21. Akos006271736

22. Am90173

23. Ft-0691786

24. 1-(3-hydroxypropyl)-2-methyl-5-nitroimidazole

25. 077t936

26. 3-(2-methyl-5-nitroimidazol-1-yl)-propan-1-ol

27. (3-(2-methyl-5-nitroimidazol-1-yl)-propan-1-ol)

28. Q27260224

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₁N₃O₃
Molecular Weight	185.18 g/mol
XLogP3	-1.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	185.08004122 g/mol
Monoisotopic Mass	185.08004122 g/mol
Topological Polar Surface Area	83.9 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	182
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