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

C13H14F3N3OS — CID 19612579

IUPAC3-pyridin-3-yl-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole
SMILESFC(F)(F)CCCCCOc1nsnc1-c1cccnc1
InChIInChI=1S/C13H14F3N3OS/c14-13(15,16)6-2-1-3-8-20-12-11(18-21-19-12)10-5-4-7-17-9-10/h4-5,7,9H,1-3,6,8H2
InChIKeyGGPQCBMGVJWDOK-UHFFFAOYSA-N
MW317.34 g/mol
LogP4.10
Rot. Bonds7

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

3-pyridin-3-yl-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole (PubChem CID 19612579) 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-trifluorohexoxy)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-pyridin-3-yl-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole
PubChem CID19612579
Molecular FormulaC13H14F3N3OS
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name3-pyridin-3-yl-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole
SMILESFC(F)(F)CCCCCOc1nsnc1-c1cccnc1
InChIInChI=1S/C13H14F3N3OS/c14-13(15,16)6-2-1-3-8-20-12-11(18-21-19-12)10-5-4-7-17-9-10/h4-5,7,9H,1-3,6,8H2
InChIKeyGGPQCBMGVJWDOK-UHFFFAOYSA-N
XLogP4.10
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-yl-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole?
The IUPAC name of 3-pyridin-3-yl-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole (CID 19612579) is 3-pyridin-3-yl-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole.
What is the SMILES notation for 3-pyridin-3-yl-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole?
The canonical SMILES for 3-pyridin-3-yl-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole is FC(F)(F)CCCCCOc1nsnc1-c1cccnc1.
What is the InChIKey of 3-pyridin-3-yl-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole?
The InChIKey is GGPQCBMGVJWDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3OS/c14-13(15,16)6-2-1-3-8-20-12-11(18-21-19-12)10-5-4-7-17-9-10/h4-5,7,9H,1-3,6,8H2.
What are the key properties of 3-pyridin-3-yl-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole?
3-pyridin-3-yl-4-(6,6,6-trifluorohexoxy)-1,2,5-thiadiazole has a molecular weight of 317.34 g/mol, XLogP of 4.10, 7 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-trifluorohexoxy)-1,2,5-thiadiazole is sourced from PubChem (CID 19612579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).