1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-bromo-5-methyl-2H-triazole;hydrochloride

2.1.2 InChI

InChI=1S/C3H4BrN3.ClH/c1-2-3(4)6-7-5-2;/h1H3,(H,5,6,7);1H

2.1.3 InChI Key

LYCWKZFKTMHXQA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=NNN=C1Br.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1429056-33-6

2. 4-bromo-5-methyl-2h-triazole;hydrochloride

3. 4-bromo-5-methyl-1h-1,2,3-triazole Hydrochloride

4. 4-bromo-5-methyl-2h-1,2,3-triazole Hydrochloride

5. 5-bromo-4-methyl-1h-1,2,3-triazole Hcl

6. Mfcd00284320

7. Mfcd23140981

8. Akos016007800

9. Ds-2670

10. Cs-0360734

11. 5-bromo-4-methyl-1h-1,2,3-triazolehydrochloride

12. A885082

2.3 Create Date

2013-02-18

3 Chemical and Physical Properties

Molecular Formula	C₃H₅BrClN₃
Molecular Weight	198.45 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	196.93554 g/mol
Monoisotopic Mass	196.93554 g/mol
Topological Polar Surface Area	41.6 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	67.2
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

CAS 25233-30-1