5-methyl-3-[3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole

C11H9N7OS — CID 71702368

IUPAC5-methyl-3-[3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole
SMILESCc1cc(-c2nn3c(-c4cnn(C)c4)nnc3s2)no1
InChIInChI=1S/C11H9N7OS/c1-6-3-8(16-19-6)10-15-18-9(13-14-11(18)20-10)7-4-12-17(2)5-7/h3-5H,1-2H3
InChIKeySTJMCTGXOZRJAV-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.55
Rot. Bonds2

About 5-methyl-3-[3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole

5-methyl-3-[3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole (PubChem CID 71702368) has the molecular formula C11H9N7OS and a molecular weight of 287.31 g/mol. Its IUPAC name is 5-methyl-3-[3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole.

Molecular Properties

Compound Name5-methyl-3-[3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole
PubChem CID71702368
Molecular FormulaC11H9N7OS
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Name5-methyl-3-[3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole
SMILESCc1cc(-c2nn3c(-c4cnn(C)c4)nnc3s2)no1
InChIInChI=1S/C11H9N7OS/c1-6-3-8(16-19-6)10-15-18-9(13-14-11(18)20-10)7-4-12-17(2)5-7/h3-5H,1-2H3
InChIKeySTJMCTGXOZRJAV-UHFFFAOYSA-N
XLogP1.55
TPSA86.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole?
The IUPAC name of 5-methyl-3-[3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole (CID 71702368) is 5-methyl-3-[3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole.
What is the SMILES notation for 5-methyl-3-[3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole?
The canonical SMILES for 5-methyl-3-[3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole is Cc1cc(-c2nn3c(-c4cnn(C)c4)nnc3s2)no1.
What is the InChIKey of 5-methyl-3-[3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole?
The InChIKey is STJMCTGXOZRJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N7OS/c1-6-3-8(16-19-6)10-15-18-9(13-14-11(18)20-10)7-4-12-17(2)5-7/h3-5H,1-2H3.
What are the key properties of 5-methyl-3-[3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole?
5-methyl-3-[3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole has a molecular weight of 287.31 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-1,2-oxazole is sourced from PubChem (CID 71702368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).