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

C9H5ClN4S — CID 2989995

IUPAC6-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(-c2nn3cnnc3s2)cc1
InChIInChI=1S/C9H5ClN4S/c10-7-3-1-6(2-4-7)8-13-14-5-11-12-9(14)15-8/h1-5H
InChIKeyMHPSEWKVCBQBNU-UHFFFAOYSA-N
MW236.69 g/mol
LogP2.51
Rot. Bonds1

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

6-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 2989995) has the molecular formula C9H5ClN4S and a molecular weight of 236.69 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID2989995
Molecular FormulaC9H5ClN4S
Molecular Weight236.69 g/mol
Exact Mass235.99
IUPAC Name6-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(-c2nn3cnnc3s2)cc1
InChIInChI=1S/C9H5ClN4S/c10-7-3-1-6(2-4-7)8-13-14-5-11-12-9(14)15-8/h1-5H
InChIKeyMHPSEWKVCBQBNU-UHFFFAOYSA-N
XLogP2.51
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.69
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 2989995) is 6-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Clc1ccc(-c2nn3cnnc3s2)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is MHPSEWKVCBQBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN4S/c10-7-3-1-6(2-4-7)8-13-14-5-11-12-9(14)15-8/h1-5H.
What are the key properties of 6-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 236.69 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 2989995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).