6-(2,4-dichlorophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C13H8Cl2N6S — CID 665611

IUPAC6-(2,4-dichlorophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1cc(-c2nnc3sc(-c4ccc(Cl)cc4Cl)nn23)n[nH]1
InChIInChI=1S/C13H8Cl2N6S/c1-6-4-10(17-16-6)11-18-19-13-21(11)20-12(22-13)8-3-2-7(14)5-9(8)15/h2-5H,1H3,(H,16,17)
InChIKeyKRTGAVXTNVIROC-UHFFFAOYSA-N
MW351.22 g/mol
LogP3.86
Rot. Bonds2

About 6-(2,4-dichlorophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(2,4-dichlorophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 665611) has the molecular formula C13H8Cl2N6S and a molecular weight of 351.22 g/mol. Its IUPAC name is 6-(2,4-dichlorophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(2,4-dichlorophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID665611
Molecular FormulaC13H8Cl2N6S
Molecular Weight351.22 g/mol
Exact Mass349.99
IUPAC Name6-(2,4-dichlorophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1cc(-c2nnc3sc(-c4ccc(Cl)cc4Cl)nn23)n[nH]1
InChIInChI=1S/C13H8Cl2N6S/c1-6-4-10(17-16-6)11-18-19-13-21(11)20-12(22-13)8-3-2-7(14)5-9(8)15/h2-5H,1H3,(H,16,17)
InChIKeyKRTGAVXTNVIROC-UHFFFAOYSA-N
XLogP3.86
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dichlorophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(2,4-dichlorophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 665611) is 6-(2,4-dichlorophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(2,4-dichlorophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(2,4-dichlorophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1cc(-c2nnc3sc(-c4ccc(Cl)cc4Cl)nn23)n[nH]1.
What is the InChIKey of 6-(2,4-dichlorophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is KRTGAVXTNVIROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N6S/c1-6-4-10(17-16-6)11-18-19-13-21(11)20-12(22-13)8-3-2-7(14)5-9(8)15/h2-5H,1H3,(H,16,17).
What are the key properties of 6-(2,4-dichlorophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(2,4-dichlorophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 351.22 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dichlorophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 665611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).