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

C9H10F3N5S — CID 114352040

IUPAC3-methyl-6-[3-(trifluoromethyl)pyrrolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nnc2sc(C3(C(F)(F)F)CCNC3)nn12
InChIInChI=1S/C9H10F3N5S/c1-5-14-15-7-17(5)16-6(18-7)8(9(10,11)12)2-3-13-4-8/h13H,2-4H2,1H3
InChIKeyDETKGUFBCLCIKS-UHFFFAOYSA-N
MW277.27 g/mol
LogP1.29
Rot. Bonds1

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

3-methyl-6-[3-(trifluoromethyl)pyrrolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 114352040) has the molecular formula C9H10F3N5S and a molecular weight of 277.27 g/mol. Its IUPAC name is 3-methyl-6-[3-(trifluoromethyl)pyrrolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-methyl-6-[3-(trifluoromethyl)pyrrolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID114352040
Molecular FormulaC9H10F3N5S
Molecular Weight277.27 g/mol
Exact Mass277.06
IUPAC Name3-methyl-6-[3-(trifluoromethyl)pyrrolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nnc2sc(C3(C(F)(F)F)CCNC3)nn12
InChIInChI=1S/C9H10F3N5S/c1-5-14-15-7-17(5)16-6(18-7)8(9(10,11)12)2-3-13-4-8/h13H,2-4H2,1H3
InChIKeyDETKGUFBCLCIKS-UHFFFAOYSA-N
XLogP1.29
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-cyclopropyl-6-[3-(trifluoromethyl)pyrrolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114354275
1-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclohexan-1-amine
CID 82621372
4-cyclopropyl-3-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole
CID 63710531
6-(4-ethylpiperidin-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114352782
2-methyl-2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclohexan-1-amine
CID 114352026
3-tert-butyl-6-(3-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114353411
4-propan-2-yl-3-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole
CID 63708546
(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-piperazin-1-ylmethanone
CID 82511808
6-(3-methylpyrrolidin-3-yl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114353100
3-(methoxymethyl)-6-(3-propan-2-ylpyrrolidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 106983298
3-ethyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole
CID 55227068
3-methyl-6-(piperazin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 82476945

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[3-(trifluoromethyl)pyrrolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-methyl-6-[3-(trifluoromethyl)pyrrolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 114352040) is 3-methyl-6-[3-(trifluoromethyl)pyrrolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-methyl-6-[3-(trifluoromethyl)pyrrolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-methyl-6-[3-(trifluoromethyl)pyrrolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1nnc2sc(C3(C(F)(F)F)CCNC3)nn12.
What is the InChIKey of 3-methyl-6-[3-(trifluoromethyl)pyrrolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is DETKGUFBCLCIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N5S/c1-5-14-15-7-17(5)16-6(18-7)8(9(10,11)12)2-3-13-4-8/h13H,2-4H2,1H3.
What are the key properties of 3-methyl-6-[3-(trifluoromethyl)pyrrolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-methyl-6-[3-(trifluoromethyl)pyrrolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 277.27 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[3-(trifluoromethyl)pyrrolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 114352040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).