6-(2-propylpyrrolidin-2-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C11H14F3N5S — CID 106977827

IUPAC6-(2-propylpyrrolidin-2-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCC1(c2nn3c(C(F)(F)F)nnc3s2)CCCN1
InChIInChI=1S/C11H14F3N5S/c1-2-4-10(5-3-6-15-10)8-18-19-7(11(12,13)14)16-17-9(19)20-8/h15H,2-6H2,1H3
InChIKeyWWHZMQZXKGASHN-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.58
Rot. Bonds3

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

6-(2-propylpyrrolidin-2-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 106977827) has the molecular formula C11H14F3N5S and a molecular weight of 305.33 g/mol. Its IUPAC name is 6-(2-propylpyrrolidin-2-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(2-propylpyrrolidin-2-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID106977827
Molecular FormulaC11H14F3N5S
Molecular Weight305.33 g/mol
Exact Mass305.09
IUPAC Name6-(2-propylpyrrolidin-2-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCC1(c2nn3c(C(F)(F)F)nnc3s2)CCCN1
InChIInChI=1S/C11H14F3N5S/c1-2-4-10(5-3-6-15-10)8-18-19-7(11(12,13)14)16-17-9(19)20-8/h15H,2-6H2,1H3
InChIKeyWWHZMQZXKGASHN-UHFFFAOYSA-N
XLogP2.58
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-propylpyrrolidin-2-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(2-propylpyrrolidin-2-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 106977827) is 6-(2-propylpyrrolidin-2-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(2-propylpyrrolidin-2-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(2-propylpyrrolidin-2-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCCC1(c2nn3c(C(F)(F)F)nnc3s2)CCCN1.
What is the InChIKey of 6-(2-propylpyrrolidin-2-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is WWHZMQZXKGASHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N5S/c1-2-4-10(5-3-6-15-10)8-18-19-7(11(12,13)14)16-17-9(19)20-8/h15H,2-6H2,1H3.
What are the key properties of 6-(2-propylpyrrolidin-2-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(2-propylpyrrolidin-2-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 305.33 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-propylpyrrolidin-2-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 106977827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).