6-(3-fluorophenyl)-3-(piperidin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C15H16FN5S — CID 44615633

IUPAC6-(3-fluorophenyl)-3-(piperidin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1cccc(-c2nn3c(CN4CCCCC4)nnc3s2)c1
InChIInChI=1S/C15H16FN5S/c16-12-6-4-5-11(9-12)14-19-21-13(17-18-15(21)22-14)10-20-7-2-1-3-8-20/h4-6,9H,1-3,7-8,10H2
InChIKeyHFKDWZMMTGHFNR-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.98
Rot. Bonds3

About 6-(3-fluorophenyl)-3-(piperidin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(3-fluorophenyl)-3-(piperidin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 44615633) has the molecular formula C15H16FN5S and a molecular weight of 317.39 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-3-(piperidin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(3-fluorophenyl)-3-(piperidin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID44615633
Molecular FormulaC15H16FN5S
Molecular Weight317.39 g/mol
Exact Mass317.11
IUPAC Name6-(3-fluorophenyl)-3-(piperidin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1cccc(-c2nn3c(CN4CCCCC4)nnc3s2)c1
InChIInChI=1S/C15H16FN5S/c16-12-6-4-5-11(9-12)14-19-21-13(17-18-15(21)22-14)10-20-7-2-1-3-8-20/h4-6,9H,1-3,7-8,10H2
InChIKeyHFKDWZMMTGHFNR-UHFFFAOYSA-N
XLogP2.98
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)-3-(piperidin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(3-fluorophenyl)-3-(piperidin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 44615633) is 6-(3-fluorophenyl)-3-(piperidin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(3-fluorophenyl)-3-(piperidin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(3-fluorophenyl)-3-(piperidin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Fc1cccc(-c2nn3c(CN4CCCCC4)nnc3s2)c1.
What is the InChIKey of 6-(3-fluorophenyl)-3-(piperidin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is HFKDWZMMTGHFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN5S/c16-12-6-4-5-11(9-12)14-19-21-13(17-18-15(21)22-14)10-20-7-2-1-3-8-20/h4-6,9H,1-3,7-8,10H2.
What are the key properties of 6-(3-fluorophenyl)-3-(piperidin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(3-fluorophenyl)-3-(piperidin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 317.39 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)-3-(piperidin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 44615633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).