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

C7H7ClF3N3S — CID 107306055

IUPAC5-(3-chloropyrrolidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole
SMILESFC(F)(F)c1nsc(N2CCC(Cl)C2)n1
InChIInChI=1S/C7H7ClF3N3S/c8-4-1-2-14(3-4)6-12-5(13-15-6)7(9,10)11/h4H,1-3H2
InChIKeyKLDXAYPFEXLHKL-UHFFFAOYSA-N
MW257.67 g/mol
LogP2.37
Rot. Bonds1

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

5-(3-chloropyrrolidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole (PubChem CID 107306055) has the molecular formula C7H7ClF3N3S and a molecular weight of 257.67 g/mol. Its IUPAC name is 5-(3-chloropyrrolidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(3-chloropyrrolidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole
PubChem CID107306055
Molecular FormulaC7H7ClF3N3S
Molecular Weight257.67 g/mol
Exact Mass257.00
IUPAC Name5-(3-chloropyrrolidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole
SMILESFC(F)(F)c1nsc(N2CCC(Cl)C2)n1
InChIInChI=1S/C7H7ClF3N3S/c8-4-1-2-14(3-4)6-12-5(13-15-6)7(9,10)11/h4H,1-3H2
InChIKeyKLDXAYPFEXLHKL-UHFFFAOYSA-N
XLogP2.37
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloropyrrolidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole?
The IUPAC name of 5-(3-chloropyrrolidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole (CID 107306055) is 5-(3-chloropyrrolidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-(3-chloropyrrolidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-(3-chloropyrrolidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole is FC(F)(F)c1nsc(N2CCC(Cl)C2)n1.
What is the InChIKey of 5-(3-chloropyrrolidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole?
The InChIKey is KLDXAYPFEXLHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClF3N3S/c8-4-1-2-14(3-4)6-12-5(13-15-6)7(9,10)11/h4H,1-3H2.
What are the key properties of 5-(3-chloropyrrolidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole?
5-(3-chloropyrrolidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole has a molecular weight of 257.67 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloropyrrolidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 107306055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).