CAS 135206-76-7

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Also known as: 135206-76-7, 3-chloromethyl-1-methyl-1h-[1,2,4]triazole hydrochloride, 3-(chloromethyl)-1-methyl-1,2,4-triazole;hydrochloride, Mfcd09701417, 1h-1,2,4-triazole, 3-(chloromethyl)-1-methyl-, monohydrochloride, Schembl940926

Molecular Formula

C₄H₇Cl₂N₃

Molecular Weight

168.02 g/mol

InChI Key

KISIDCUHOLGEPR-UHFFFAOYSA-N

1 2D Structure

CAS 135206-76-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(chloromethyl)-1-methyl-1,2,4-triazole;hydrochloride

2.1.2 InChI

InChI=1S/C4H6ClN3.ClH/c1-8-3-6-4(2-5)7-8;/h3H,2H2,1H3;1H

2.1.3 InChI Key

KISIDCUHOLGEPR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C=NC(=N1)CCl.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 135206-76-7

2. 3-chloromethyl-1-methyl-1h-[1,2,4]triazole Hydrochloride

3. 3-(chloromethyl)-1-methyl-1,2,4-triazole;hydrochloride

4. Mfcd09701417

5. 1h-1,2,4-triazole, 3-(chloromethyl)-1-methyl-, Monohydrochloride

6. Schembl940926

7. 3-(chloromethyl)-1-methyl-1,2,4-triazole Hydrochloride

8. 3-chloromethyl-1-methyl-1h-1,2,4-triazole Hydrochloride

9. Akos005765959

10. Ge-0746

11. Sb32969

12. Sy240226

13. Db-063071

14. Am20080256

15. Cs-0375280

16. Ft-0660241

17. A806901

18. J-510833

19. 3-(chloromethyl)-1-methyl-1h-1,2,4-triazolehydrochloride

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₄H₇Cl₂N₃
Molecular Weight	168.02 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	167.0017026 g/mol
Monoisotopic Mass	167.0017026 g/mol
Topological Polar Surface Area	30.7 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	77.7
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	2