3-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine

C11H17F3N4S — CID 65271166

IUPAC3-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine
SMILESCCc1nsc(NCC2CCN(CC(F)(F)F)C2)n1
InChIInChI=1S/C11H17F3N4S/c1-2-9-16-10(19-17-9)15-5-8-3-4-18(6-8)7-11(12,13)14/h8H,2-7H2,1H3,(H,15,16,17)
InChIKeyXPQCBJCKNHHOCJ-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.40
Rot. Bonds5

About 3-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine

3-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine (PubChem CID 65271166) has the molecular formula C11H17F3N4S and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine
PubChem CID65271166
Molecular FormulaC11H17F3N4S
Molecular Weight294.35 g/mol
Exact Mass294.11
IUPAC Name3-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine
SMILESCCc1nsc(NCC2CCN(CC(F)(F)F)C2)n1
InChIInChI=1S/C11H17F3N4S/c1-2-9-16-10(19-17-9)15-5-8-3-4-18(6-8)7-11(12,13)14/h8H,2-7H2,1H3,(H,15,16,17)
InChIKeyXPQCBJCKNHHOCJ-UHFFFAOYSA-N
XLogP2.40
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine (CID 65271166) is 3-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine is CCc1nsc(NCC2CCN(CC(F)(F)F)C2)n1.
What is the InChIKey of 3-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is XPQCBJCKNHHOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4S/c1-2-9-16-10(19-17-9)15-5-8-3-4-18(6-8)7-11(12,13)14/h8H,2-7H2,1H3,(H,15,16,17).
What are the key properties of 3-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine?
3-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 294.35 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65271166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).