5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole

C10H13F3N4S — CID 107305475

IUPAC5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole
SMILESFC(F)(F)c1nsc(N2CCC3CCC(C2)N3)n1
InChIInChI=1S/C10H13F3N4S/c11-10(12,13)8-15-9(18-16-8)17-4-3-6-1-2-7(5-17)14-6/h6-7,14H,1-5H2
InChIKeyWHZRZLRPMVSSFX-UHFFFAOYSA-N
MW278.30 g/mol
LogP1.89
Rot. Bonds1

About 5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole

5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole (PubChem CID 107305475) has the molecular formula C10H13F3N4S and a molecular weight of 278.30 g/mol. Its IUPAC name is 5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole
PubChem CID107305475
Molecular FormulaC10H13F3N4S
Molecular Weight278.30 g/mol
Exact Mass278.08
IUPAC Name5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole
SMILESFC(F)(F)c1nsc(N2CCC3CCC(C2)N3)n1
InChIInChI=1S/C10H13F3N4S/c11-10(12,13)8-15-9(18-16-8)17-4-3-6-1-2-7(5-17)14-6/h6-7,14H,1-5H2
InChIKeyWHZRZLRPMVSSFX-UHFFFAOYSA-N
XLogP1.89
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole?
The IUPAC name of 5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole (CID 107305475) is 5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole is FC(F)(F)c1nsc(N2CCC3CCC(C2)N3)n1.
What is the InChIKey of 5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole?
The InChIKey is WHZRZLRPMVSSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4S/c11-10(12,13)8-15-9(18-16-8)17-4-3-6-1-2-7(5-17)14-6/h6-7,14H,1-5H2.
What are the key properties of 5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole?
5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole has a molecular weight of 278.30 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 107305475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).