1-(chloromethyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

C9H6ClN3S — CID 21392799

IUPAC1-(chloromethyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESClCc1nnc2sc3ccccc3n12
InChIInChI=1S/C9H6ClN3S/c10-5-8-11-12-9-13(8)6-3-1-2-4-7(6)14-9/h1-4H,5H2
InChIKeyGIXAMMNDIQSYGT-UHFFFAOYSA-N
MW223.69 g/mol
LogP2.68
Rot. Bonds1

About 1-(chloromethyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

1-(chloromethyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (PubChem CID 21392799) has the molecular formula C9H6ClN3S and a molecular weight of 223.69 g/mol. Its IUPAC name is 1-(chloromethyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.

Molecular Properties

Compound Name1-(chloromethyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
PubChem CID21392799
Molecular FormulaC9H6ClN3S
Molecular Weight223.69 g/mol
Exact Mass223.00
IUPAC Name1-(chloromethyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
SMILESClCc1nnc2sc3ccccc3n12
InChIInChI=1S/C9H6ClN3S/c10-5-8-11-12-9-13(8)6-3-1-2-4-7(6)14-9/h1-4H,5H2
InChIKeyGIXAMMNDIQSYGT-UHFFFAOYSA-N
XLogP2.68
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.69
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The IUPAC name of 1-(chloromethyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole (CID 21392799) is 1-(chloromethyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole.
What is the SMILES notation for 1-(chloromethyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The canonical SMILES for 1-(chloromethyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is ClCc1nnc2sc3ccccc3n12.
What is the InChIKey of 1-(chloromethyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
The InChIKey is GIXAMMNDIQSYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3S/c10-5-8-11-12-9-13(8)6-3-1-2-4-7(6)14-9/h1-4H,5H2.
What are the key properties of 1-(chloromethyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole?
1-(chloromethyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole has a molecular weight of 223.69 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole is sourced from PubChem (CID 21392799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).