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

C15H14N6OS — CID 665796

IUPAC6-(3-ethoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCOc1cccc(-c2nn3c(-c4cc(C)[nH]n4)nnc3s2)c1
InChIInChI=1S/C15H14N6OS/c1-3-22-11-6-4-5-10(8-11)14-20-21-13(18-19-15(21)23-14)12-7-9(2)16-17-12/h4-8H,3H2,1-2H3,(H,16,17)
InChIKeyMXUBTXLOZOJTBA-UHFFFAOYSA-N
MW326.39 g/mol
LogP2.95
Rot. Bonds4

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

6-(3-ethoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 665796) has the molecular formula C15H14N6OS and a molecular weight of 326.39 g/mol. Its IUPAC name is 6-(3-ethoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(3-ethoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID665796
Molecular FormulaC15H14N6OS
Molecular Weight326.39 g/mol
Exact Mass326.09
IUPAC Name6-(3-ethoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCOc1cccc(-c2nn3c(-c4cc(C)[nH]n4)nnc3s2)c1
InChIInChI=1S/C15H14N6OS/c1-3-22-11-6-4-5-10(8-11)14-20-21-13(18-19-15(21)23-14)12-7-9(2)16-17-12/h4-8H,3H2,1-2H3,(H,16,17)
InChIKeyMXUBTXLOZOJTBA-UHFFFAOYSA-N
XLogP2.95
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3-ethoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(3-ethoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 665796) is 6-(3-ethoxyphenyl)-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-(3-ethoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(3-ethoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCOc1cccc(-c2nn3c(-c4cc(C)[nH]n4)nnc3s2)c1.
What is the InChIKey of 6-(3-ethoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is MXUBTXLOZOJTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6OS/c1-3-22-11-6-4-5-10(8-11)14-20-21-13(18-19-15(21)23-14)12-7-9(2)16-17-12/h4-8H,3H2,1-2H3,(H,16,17).
What are the key properties of 6-(3-ethoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(3-ethoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 326.39 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 665796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).