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

C13H11ClN4O2S — CID 50895954

IUPACpropyl 6-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate
SMILESCCCOC(=O)c1nnc2sc(-c3ccccc3Cl)nn12
InChIInChI=1S/C13H11ClN4O2S/c1-2-7-20-12(19)10-15-16-13-18(10)17-11(21-13)8-5-3-4-6-9(8)14/h3-6H,2,7H2,1H3
InChIKeyQMOWROYXBKJLJA-UHFFFAOYSA-N
MW322.78 g/mol
LogP3.07
Rot. Bonds4

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

propyl 6-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate (PubChem CID 50895954) has the molecular formula C13H11ClN4O2S and a molecular weight of 322.78 g/mol. Its IUPAC name is propyl 6-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate.

Molecular Properties

Compound Namepropyl 6-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate
PubChem CID50895954
Molecular FormulaC13H11ClN4O2S
Molecular Weight322.78 g/mol
Exact Mass322.03
IUPAC Namepropyl 6-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate
SMILESCCCOC(=O)c1nnc2sc(-c3ccccc3Cl)nn12
InChIInChI=1S/C13H11ClN4O2S/c1-2-7-20-12(19)10-15-16-13-18(10)17-11(21-13)8-5-3-4-6-9(8)14/h3-6H,2,7H2,1H3
InChIKeyQMOWROYXBKJLJA-UHFFFAOYSA-N
XLogP3.07
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.78
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propyl 6-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate?
The IUPAC name of propyl 6-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate (CID 50895954) is propyl 6-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate.
What is the SMILES notation for propyl 6-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate?
The canonical SMILES for propyl 6-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate is CCCOC(=O)c1nnc2sc(-c3ccccc3Cl)nn12.
What is the InChIKey of propyl 6-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate?
The InChIKey is QMOWROYXBKJLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O2S/c1-2-7-20-12(19)10-15-16-13-18(10)17-11(21-13)8-5-3-4-6-9(8)14/h3-6H,2,7H2,1H3.
What are the key properties of propyl 6-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate?
propyl 6-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate has a molecular weight of 322.78 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 6-(2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate is sourced from PubChem (CID 50895954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).