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

C11H12F3N5S — CID 114354275

IUPAC3-cyclopropyl-6-[3-(trifluoromethyl)pyrrolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFC(F)(F)C1(c2nn3c(C4CC4)nnc3s2)CCNC1
InChIInChI=1S/C11H12F3N5S/c12-11(13,14)10(3-4-15-5-10)8-18-19-7(6-1-2-6)16-17-9(19)20-8/h6,15H,1-5H2
InChIKeyPREJKJJSNDXCEE-UHFFFAOYSA-N
MW303.31 g/mol
LogP1.86
Rot. Bonds2

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

3-cyclopropyl-6-[3-(trifluoromethyl)pyrrolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 114354275) has the molecular formula C11H12F3N5S and a molecular weight of 303.31 g/mol. Its IUPAC name is 3-cyclopropyl-6-[3-(trifluoromethyl)pyrrolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-cyclopropyl-6-[3-(trifluoromethyl)pyrrolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID114354275
Molecular FormulaC11H12F3N5S
Molecular Weight303.31 g/mol
Exact Mass303.08
IUPAC Name3-cyclopropyl-6-[3-(trifluoromethyl)pyrrolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFC(F)(F)C1(c2nn3c(C4CC4)nnc3s2)CCNC1
InChIInChI=1S/C11H12F3N5S/c12-11(13,14)10(3-4-15-5-10)8-18-19-7(6-1-2-6)16-17-9(19)20-8/h6,15H,1-5H2
InChIKeyPREJKJJSNDXCEE-UHFFFAOYSA-N
XLogP1.86
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-6-[3-(trifluoromethyl)pyrrolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-cyclopropyl-6-[3-(trifluoromethyl)pyrrolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 114354275) is 3-cyclopropyl-6-[3-(trifluoromethyl)pyrrolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-cyclopropyl-6-[3-(trifluoromethyl)pyrrolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-cyclopropyl-6-[3-(trifluoromethyl)pyrrolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is FC(F)(F)C1(c2nn3c(C4CC4)nnc3s2)CCNC1.
What is the InChIKey of 3-cyclopropyl-6-[3-(trifluoromethyl)pyrrolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is PREJKJJSNDXCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N5S/c12-11(13,14)10(3-4-15-5-10)8-18-19-7(6-1-2-6)16-17-9(19)20-8/h6,15H,1-5H2.
What are the key properties of 3-cyclopropyl-6-[3-(trifluoromethyl)pyrrolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-cyclopropyl-6-[3-(trifluoromethyl)pyrrolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 303.31 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-6-[3-(trifluoromethyl)pyrrolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 114354275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).