2-(2,5-dimethylpyrrolidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole

C9H12F3N3S — CID 127922119

IUPAC2-(2,5-dimethylpyrrolidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCC1CCC(C)N1c1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H12F3N3S/c1-5-3-4-6(2)15(5)8-14-13-7(16-8)9(10,11)12/h5-6H,3-4H2,1-2H3
InChIKeyRTKXMMAKERVIRZ-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.93
Rot. Bonds1

About 2-(2,5-dimethylpyrrolidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole

2-(2,5-dimethylpyrrolidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 127922119) has the molecular formula C9H12F3N3S and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrolidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrolidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID127922119
Molecular FormulaC9H12F3N3S
Molecular Weight251.28 g/mol
Exact Mass251.07
IUPAC Name2-(2,5-dimethylpyrrolidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCC1CCC(C)N1c1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H12F3N3S/c1-5-3-4-6(2)15(5)8-14-13-7(16-8)9(10,11)12/h5-6H,3-4H2,1-2H3
InChIKeyRTKXMMAKERVIRZ-UHFFFAOYSA-N
XLogP2.93
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrolidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(2,5-dimethylpyrrolidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 127922119) is 2-(2,5-dimethylpyrrolidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(2,5-dimethylpyrrolidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(2,5-dimethylpyrrolidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole is CC1CCC(C)N1c1nnc(C(F)(F)F)s1.
What is the InChIKey of 2-(2,5-dimethylpyrrolidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is RTKXMMAKERVIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3S/c1-5-3-4-6(2)15(5)8-14-13-7(16-8)9(10,11)12/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-(2,5-dimethylpyrrolidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-(2,5-dimethylpyrrolidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 251.28 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrolidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 127922119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).