6-(2-pyrrolidin-3-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C10H12F3N5S — CID 114352788

IUPAC6-(2-pyrrolidin-3-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFC(F)(F)c1nnc2sc(CCC3CCNC3)nn12
InChIInChI=1S/C10H12F3N5S/c11-10(12,13)8-15-16-9-18(8)17-7(19-9)2-1-6-3-4-14-5-6/h6,14H,1-5H2
InChIKeyLNUFCUAJMWJITR-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.75
Rot. Bonds3

About 6-(2-pyrrolidin-3-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(2-pyrrolidin-3-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 114352788) has the molecular formula C10H12F3N5S and a molecular weight of 291.30 g/mol. Its IUPAC name is 6-(2-pyrrolidin-3-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(2-pyrrolidin-3-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID114352788
Molecular FormulaC10H12F3N5S
Molecular Weight291.30 g/mol
Exact Mass291.08
IUPAC Name6-(2-pyrrolidin-3-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFC(F)(F)c1nnc2sc(CCC3CCNC3)nn12
InChIInChI=1S/C10H12F3N5S/c11-10(12,13)8-15-16-9-18(8)17-7(19-9)2-1-6-3-4-14-5-6/h6,14H,1-5H2
InChIKeyLNUFCUAJMWJITR-UHFFFAOYSA-N
XLogP1.75
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-pyrrolidin-3-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(2-pyrrolidin-3-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 114352788) is 6-(2-pyrrolidin-3-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(2-pyrrolidin-3-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(2-pyrrolidin-3-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is FC(F)(F)c1nnc2sc(CCC3CCNC3)nn12.
What is the InChIKey of 6-(2-pyrrolidin-3-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is LNUFCUAJMWJITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N5S/c11-10(12,13)8-15-16-9-18(8)17-7(19-9)2-1-6-3-4-14-5-6/h6,14H,1-5H2.
What are the key properties of 6-(2-pyrrolidin-3-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(2-pyrrolidin-3-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 291.30 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-pyrrolidin-3-ylethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 114352788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).