3-pyridin-3-yl-4-(6,6,6-trifluorohexan-3-yloxy)-1,2,5-thiadiazole

C13H14F3N3OS — CID 57128366

IUPAC3-pyridin-3-yl-4-(6,6,6-trifluorohexan-3-yloxy)-1,2,5-thiadiazole
SMILESCCC(CCC(F)(F)F)Oc1nsnc1-c1cccnc1
InChIInChI=1S/C13H14F3N3OS/c1-2-10(5-6-13(14,15)16)20-12-11(18-21-19-12)9-4-3-7-17-8-9/h3-4,7-8,10H,2,5-6H2,1H3
InChIKeyOHJWKPISTAZBRJ-UHFFFAOYSA-N
MW317.34 g/mol
LogP4.10
Rot. Bonds6

About 3-pyridin-3-yl-4-(6,6,6-trifluorohexan-3-yloxy)-1,2,5-thiadiazole

3-pyridin-3-yl-4-(6,6,6-trifluorohexan-3-yloxy)-1,2,5-thiadiazole (PubChem CID 57128366) has the molecular formula C13H14F3N3OS and a molecular weight of 317.34 g/mol. Its IUPAC name is 3-pyridin-3-yl-4-(6,6,6-trifluorohexan-3-yloxy)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-pyridin-3-yl-4-(6,6,6-trifluorohexan-3-yloxy)-1,2,5-thiadiazole
PubChem CID57128366
Molecular FormulaC13H14F3N3OS
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name3-pyridin-3-yl-4-(6,6,6-trifluorohexan-3-yloxy)-1,2,5-thiadiazole
SMILESCCC(CCC(F)(F)F)Oc1nsnc1-c1cccnc1
InChIInChI=1S/C13H14F3N3OS/c1-2-10(5-6-13(14,15)16)20-12-11(18-21-19-12)9-4-3-7-17-8-9/h3-4,7-8,10H,2,5-6H2,1H3
InChIKeyOHJWKPISTAZBRJ-UHFFFAOYSA-N
XLogP4.10
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-yl-4-(6,6,6-trifluorohexan-3-yloxy)-1,2,5-thiadiazole?
The IUPAC name of 3-pyridin-3-yl-4-(6,6,6-trifluorohexan-3-yloxy)-1,2,5-thiadiazole (CID 57128366) is 3-pyridin-3-yl-4-(6,6,6-trifluorohexan-3-yloxy)-1,2,5-thiadiazole.
What is the SMILES notation for 3-pyridin-3-yl-4-(6,6,6-trifluorohexan-3-yloxy)-1,2,5-thiadiazole?
The canonical SMILES for 3-pyridin-3-yl-4-(6,6,6-trifluorohexan-3-yloxy)-1,2,5-thiadiazole is CCC(CCC(F)(F)F)Oc1nsnc1-c1cccnc1.
What is the InChIKey of 3-pyridin-3-yl-4-(6,6,6-trifluorohexan-3-yloxy)-1,2,5-thiadiazole?
The InChIKey is OHJWKPISTAZBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3OS/c1-2-10(5-6-13(14,15)16)20-12-11(18-21-19-12)9-4-3-7-17-8-9/h3-4,7-8,10H,2,5-6H2,1H3.
What are the key properties of 3-pyridin-3-yl-4-(6,6,6-trifluorohexan-3-yloxy)-1,2,5-thiadiazole?
3-pyridin-3-yl-4-(6,6,6-trifluorohexan-3-yloxy)-1,2,5-thiadiazole has a molecular weight of 317.34 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-yl-4-(6,6,6-trifluorohexan-3-yloxy)-1,2,5-thiadiazole is sourced from PubChem (CID 57128366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).