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

C22H12ClN5S2 — CID 102317699

IUPAC3-(2-chlorophenyl)-6-(2-thiophen-2-ylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccccc1-c1nnc2sc(-c3cc(-c4cccs4)nc4ccccc34)nn12
InChIInChI=1S/C22H12ClN5S2/c23-16-8-3-1-7-14(16)20-25-26-22-28(20)27-21(30-22)15-12-18(19-10-5-11-29-19)24-17-9-4-2-6-13(15)17/h1-12H
InChIKeyAYQJLQUGMSNHLI-UHFFFAOYSA-N
MW445.96 g/mol
LogP6.45
Rot. Bonds3

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

3-(2-chlorophenyl)-6-(2-thiophen-2-ylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 102317699) has the molecular formula C22H12ClN5S2 and a molecular weight of 445.96 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-6-(2-thiophen-2-ylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(2-chlorophenyl)-6-(2-thiophen-2-ylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID102317699
Molecular FormulaC22H12ClN5S2
Molecular Weight445.96 g/mol
Exact Mass445.02
IUPAC Name3-(2-chlorophenyl)-6-(2-thiophen-2-ylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccccc1-c1nnc2sc(-c3cc(-c4cccs4)nc4ccccc34)nn12
InChIInChI=1S/C22H12ClN5S2/c23-16-8-3-1-7-14(16)20-25-26-22-28(20)27-21(30-22)15-12-18(19-10-5-11-29-19)24-17-9-4-2-6-13(15)17/h1-12H
InChIKeyAYQJLQUGMSNHLI-UHFFFAOYSA-N
XLogP6.45
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.96
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-6-(2-thiophen-2-ylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(2-chlorophenyl)-6-(2-thiophen-2-ylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 102317699) is 3-(2-chlorophenyl)-6-(2-thiophen-2-ylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(2-chlorophenyl)-6-(2-thiophen-2-ylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(2-chlorophenyl)-6-(2-thiophen-2-ylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Clc1ccccc1-c1nnc2sc(-c3cc(-c4cccs4)nc4ccccc34)nn12.
What is the InChIKey of 3-(2-chlorophenyl)-6-(2-thiophen-2-ylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is AYQJLQUGMSNHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClN5S2/c23-16-8-3-1-7-14(16)20-25-26-22-28(20)27-21(30-22)15-12-18(19-10-5-11-29-19)24-17-9-4-2-6-13(15)17/h1-12H.
What are the key properties of 3-(2-chlorophenyl)-6-(2-thiophen-2-ylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(2-chlorophenyl)-6-(2-thiophen-2-ylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 445.96 g/mol, XLogP of 6.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-6-(2-thiophen-2-ylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 102317699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).