6-(1-chloroethyl)-3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C7H9ClN4OS — CID 114356000

IUPAC6-(1-chloroethyl)-3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOCc1nnc2sc(C(C)Cl)nn12
InChIInChI=1S/C7H9ClN4OS/c1-4(8)6-11-12-5(3-13-2)9-10-7(12)14-6/h4H,3H2,1-2H3
InChIKeyAGLNRLGBXQKRNF-UHFFFAOYSA-N
MW232.70 g/mol
LogP1.63
Rot. Bonds3

About 6-(1-chloroethyl)-3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(1-chloroethyl)-3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 114356000) has the molecular formula C7H9ClN4OS and a molecular weight of 232.70 g/mol. Its IUPAC name is 6-(1-chloroethyl)-3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(1-chloroethyl)-3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID114356000
Molecular FormulaC7H9ClN4OS
Molecular Weight232.70 g/mol
Exact Mass232.02
IUPAC Name6-(1-chloroethyl)-3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOCc1nnc2sc(C(C)Cl)nn12
InChIInChI=1S/C7H9ClN4OS/c1-4(8)6-11-12-5(3-13-2)9-10-7(12)14-6/h4H,3H2,1-2H3
InChIKeyAGLNRLGBXQKRNF-UHFFFAOYSA-N
XLogP1.63
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.70
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 6-(1-chloroethyl)-3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(1-chloroethyl)-3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 114356000) is 6-(1-chloroethyl)-3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(1-chloroethyl)-3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(1-chloroethyl)-3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COCc1nnc2sc(C(C)Cl)nn12.
What is the InChIKey of 6-(1-chloroethyl)-3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is AGLNRLGBXQKRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN4OS/c1-4(8)6-11-12-5(3-13-2)9-10-7(12)14-6/h4H,3H2,1-2H3.
What are the key properties of 6-(1-chloroethyl)-3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(1-chloroethyl)-3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 232.70 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-chloroethyl)-3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 114356000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).