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

C16H11ClN4OS — CID 938529

IUPAC6-(2-chlorophenyl)-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccccc1-c1nn2c(COc3ccccc3)nnc2s1
InChIInChI=1S/C16H11ClN4OS/c17-13-9-5-4-8-12(13)15-20-21-14(18-19-16(21)23-15)10-22-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyJIRYKPLMCWVTQX-UHFFFAOYSA-N
MW342.81 g/mol
LogP4.09
Rot. Bonds4

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

6-(2-chlorophenyl)-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 938529) has the molecular formula C16H11ClN4OS and a molecular weight of 342.81 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(2-chlorophenyl)-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID938529
Molecular FormulaC16H11ClN4OS
Molecular Weight342.81 g/mol
Exact Mass342.03
IUPAC Name6-(2-chlorophenyl)-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccccc1-c1nn2c(COc3ccccc3)nnc2s1
InChIInChI=1S/C16H11ClN4OS/c17-13-9-5-4-8-12(13)15-20-21-14(18-19-16(21)23-15)10-22-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyJIRYKPLMCWVTQX-UHFFFAOYSA-N
XLogP4.09
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.81
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(2-chlorophenyl)-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 938529) is 6-(2-chlorophenyl)-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(2-chlorophenyl)-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(2-chlorophenyl)-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Clc1ccccc1-c1nn2c(COc3ccccc3)nnc2s1.
What is the InChIKey of 6-(2-chlorophenyl)-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is JIRYKPLMCWVTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4OS/c17-13-9-5-4-8-12(13)15-20-21-14(18-19-16(21)23-15)10-22-11-6-2-1-3-7-11/h1-9H,10H2.
What are the key properties of 6-(2-chlorophenyl)-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(2-chlorophenyl)-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 342.81 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 938529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).