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

C15H13FN6S — CID 46949630

IUPAC6-(2-ethyl-5-methylpyrazol-3-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCn1nc(C)cc1-c1nn2c(-c3ccc(F)cc3)nnc2s1
InChIInChI=1S/C15H13FN6S/c1-3-21-12(8-9(2)19-21)14-20-22-13(17-18-15(22)23-14)10-4-6-11(16)7-5-10/h4-8H,3H2,1-2H3
InChIKeyJJLRPKWDDMABFS-UHFFFAOYSA-N
MW328.38 g/mol
LogP3.18
Rot. Bonds3

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

6-(2-ethyl-5-methylpyrazol-3-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 46949630) has the molecular formula C15H13FN6S and a molecular weight of 328.38 g/mol. Its IUPAC name is 6-(2-ethyl-5-methylpyrazol-3-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(2-ethyl-5-methylpyrazol-3-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID46949630
Molecular FormulaC15H13FN6S
Molecular Weight328.38 g/mol
Exact Mass328.09
IUPAC Name6-(2-ethyl-5-methylpyrazol-3-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCn1nc(C)cc1-c1nn2c(-c3ccc(F)cc3)nnc2s1
InChIInChI=1S/C15H13FN6S/c1-3-21-12(8-9(2)19-21)14-20-22-13(17-18-15(22)23-14)10-4-6-11(16)7-5-10/h4-8H,3H2,1-2H3
InChIKeyJJLRPKWDDMABFS-UHFFFAOYSA-N
XLogP3.18
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2-ethyl-5-methylpyrazol-3-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(2-ethyl-5-methylpyrazol-3-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 46949630) is 6-(2-ethyl-5-methylpyrazol-3-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(2-ethyl-5-methylpyrazol-3-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(2-ethyl-5-methylpyrazol-3-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCn1nc(C)cc1-c1nn2c(-c3ccc(F)cc3)nnc2s1.
What is the InChIKey of 6-(2-ethyl-5-methylpyrazol-3-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is JJLRPKWDDMABFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN6S/c1-3-21-12(8-9(2)19-21)14-20-22-13(17-18-15(22)23-14)10-4-6-11(16)7-5-10/h4-8H,3H2,1-2H3.
What are the key properties of 6-(2-ethyl-5-methylpyrazol-3-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(2-ethyl-5-methylpyrazol-3-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 328.38 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethyl-5-methylpyrazol-3-yl)-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 46949630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).