1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

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

2.1.3 InChI Key

XUBUISLMIHBGTE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C=NC(=N1)CCl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 233278-54-1

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

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

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

5. Schembl2244517

6. Albb-035433

7. Zinc38665130

8. Akos006294625

9. Ab28284

10. 1-methyl-3-chloromethyl-1,2,4 Triazole

11. Bb 0261542

12. Ft-0695579

13. F70170

14. En300-1264709

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₄H₆ClN₃
Molecular Weight	131.56 g/mol
XLogP3	0.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	30.7
Heavy Atom Count	8
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	1

3-(Chloromethyl)-1-methyl-1H-1,2,4-triazole