6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C16H15FN6S — CID 45492735

IUPAC6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCn1nc(C)c(-c2nn3c(-c4cccc(F)c4)nnc3s2)c1C
InChIInChI=1S/C16H15FN6S/c1-4-22-10(3)13(9(2)20-22)15-21-23-14(18-19-16(23)24-15)11-6-5-7-12(17)8-11/h5-8H,4H2,1-3H3
InChIKeyHEQJSJLWFOBHSL-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.49
Rot. Bonds3

About 6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 45492735) has the molecular formula C16H15FN6S and a molecular weight of 342.40 g/mol. Its IUPAC name is 6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID45492735
Molecular FormulaC16H15FN6S
Molecular Weight342.40 g/mol
Exact Mass342.11
IUPAC Name6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCn1nc(C)c(-c2nn3c(-c4cccc(F)c4)nnc3s2)c1C
InChIInChI=1S/C16H15FN6S/c1-4-22-10(3)13(9(2)20-22)15-21-23-14(18-19-16(23)24-15)11-6-5-7-12(17)8-11/h5-8H,4H2,1-3H3
InChIKeyHEQJSJLWFOBHSL-UHFFFAOYSA-N
XLogP3.49
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 45492735) is 6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCn1nc(C)c(-c2nn3c(-c4cccc(F)c4)nnc3s2)c1C.
What is the InChIKey of 6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is HEQJSJLWFOBHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN6S/c1-4-22-10(3)13(9(2)20-22)15-21-23-14(18-19-16(23)24-15)11-6-5-7-12(17)8-11/h5-8H,4H2,1-3H3.
What are the key properties of 6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 342.40 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 45492735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).