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

C9H10F3N5S — CID 114352811

IUPAC6-(4-methylpyrrolidin-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC1CNCC1c1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C9H10F3N5S/c1-4-2-13-3-5(4)6-16-17-7(9(10,11)12)14-15-8(17)18-6/h4-5,13H,2-3H2,1H3
InChIKeyZQBJEGPQDPPUDM-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.53
Rot. Bonds1

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

6-(4-methylpyrrolidin-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 114352811) has the molecular formula C9H10F3N5S and a molecular weight of 277.28 g/mol. Its IUPAC name is 6-(4-methylpyrrolidin-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(4-methylpyrrolidin-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID114352811
Molecular FormulaC9H10F3N5S
Molecular Weight277.28 g/mol
Exact Mass277.06
IUPAC Name6-(4-methylpyrrolidin-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC1CNCC1c1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C9H10F3N5S/c1-4-2-13-3-5(4)6-16-17-7(9(10,11)12)14-15-8(17)18-6/h4-5,13H,2-3H2,1H3
InChIKeyZQBJEGPQDPPUDM-UHFFFAOYSA-N
XLogP1.53
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylpyrrolidin-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(4-methylpyrrolidin-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 114352811) is 6-(4-methylpyrrolidin-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(4-methylpyrrolidin-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(4-methylpyrrolidin-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CC1CNCC1c1nn2c(C(F)(F)F)nnc2s1.
What is the InChIKey of 6-(4-methylpyrrolidin-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is ZQBJEGPQDPPUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N5S/c1-4-2-13-3-5(4)6-16-17-7(9(10,11)12)14-15-8(17)18-6/h4-5,13H,2-3H2,1H3.
What are the key properties of 6-(4-methylpyrrolidin-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(4-methylpyrrolidin-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 277.28 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylpyrrolidin-3-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 114352811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).