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Also known as: 63927-95-7, Bentemazole [inn], 5-(1-benzylimidazol-2-yl)-2h-tetrazole, 1-benzyl-2-(5-tetrazolyl)-imidazole, P4qi4d1iuv, 5-(1-benzylimidazol-2-yl)-1h-tetrazole

Molecular Formula

C₁₁H₁₀N₆

Molecular Weight

226.24 g/mol

InChI Key

YIMUZODUAWKOQL-UHFFFAOYSA-N

FDA UNII

P4QI4D1IUV

1 2D Structure

Bentemazole

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(1-benzylimidazol-2-yl)-2H-tetrazole

2.1.2 InChI

InChI=1S/C11H10N6/c1-2-4-9(5-3-1)8-17-7-6-12-11(17)10-13-15-16-14-10/h1-7H,8H2,(H,13,14,15,16)

2.1.3 InChI Key

YIMUZODUAWKOQL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)CN2C=CN=C2C3=NNN=N3

2.2 Other Identifiers

2.2.1 UNII

P4QI4D1IUV

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 63927-95-7

2. Bentemazole [inn]

3. 5-(1-benzylimidazol-2-yl)-2h-tetrazole

4. 1-benzyl-2-(5-tetrazolyl)-imidazole

5. P4qi4d1iuv

6. 5-(1-benzylimidazol-2-yl)-1h-tetrazole

7. Bentemazol

8. Bentemazolum

9. Bentemazol [inn-spanish]

10. Bentemazolum [inn-latin]

11. Unii-p4qi4d1iuv

12. 5-(1-(phenylmethyl)-1h-imidazol-2-yl)-1h-tetrazole

13. Schembl2109889

14. 1h-tetrazole, 5-(1-(phenylmethyl)-1h-imidazol-2-yl)-

15. Chembl2105919

16. Dtxsid50213724

17. Akos034130848

18. Q27286160

19. 5-(1-benzyl-1h-imidazol-2-yl)-2h-1,2,3,4-tetrazole

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₀N₆
Molecular Weight	226.24 g/mol
XLogP3	0.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	226.09669434 g/mol
Monoisotopic Mass	226.09669434 g/mol
Topological Polar Surface Area	72.3 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	242
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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