3-[5-(2,2,3,3-tetrafluoropropoxymethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-thiadiazole

C8H7F4N5OS — CID 166264045

IUPAC3-[5-(2,2,3,3-tetrafluoropropoxymethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-thiadiazole
SMILESFC(F)C(F)(F)COCc1nc(-c2cnsn2)n[nH]1
InChIInChI=1S/C8H7F4N5OS/c9-7(10)8(11,12)3-18-2-5-14-6(16-15-5)4-1-13-19-17-4/h1,7H,2-3H2,(H,14,15,16)
InChIKeyWUTCQJSEYPQBQT-UHFFFAOYSA-N
MW297.24 g/mol
LogP1.74
Rot. Bonds6

About 3-[5-(2,2,3,3-tetrafluoropropoxymethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-thiadiazole

3-[5-(2,2,3,3-tetrafluoropropoxymethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-thiadiazole (PubChem CID 166264045) has the molecular formula C8H7F4N5OS and a molecular weight of 297.24 g/mol. Its IUPAC name is 3-[5-(2,2,3,3-tetrafluoropropoxymethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-[5-(2,2,3,3-tetrafluoropropoxymethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-thiadiazole
PubChem CID166264045
Molecular FormulaC8H7F4N5OS
Molecular Weight297.24 g/mol
Exact Mass297.03
IUPAC Name3-[5-(2,2,3,3-tetrafluoropropoxymethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-thiadiazole
SMILESFC(F)C(F)(F)COCc1nc(-c2cnsn2)n[nH]1
InChIInChI=1S/C8H7F4N5OS/c9-7(10)8(11,12)3-18-2-5-14-6(16-15-5)4-1-13-19-17-4/h1,7H,2-3H2,(H,14,15,16)
InChIKeyWUTCQJSEYPQBQT-UHFFFAOYSA-N
XLogP1.74
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,2,3,3-tetrafluoropropoxymethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-thiadiazole?
The IUPAC name of 3-[5-(2,2,3,3-tetrafluoropropoxymethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-thiadiazole (CID 166264045) is 3-[5-(2,2,3,3-tetrafluoropropoxymethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-thiadiazole.
What is the SMILES notation for 3-[5-(2,2,3,3-tetrafluoropropoxymethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-thiadiazole?
The canonical SMILES for 3-[5-(2,2,3,3-tetrafluoropropoxymethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-thiadiazole is FC(F)C(F)(F)COCc1nc(-c2cnsn2)n[nH]1.
What is the InChIKey of 3-[5-(2,2,3,3-tetrafluoropropoxymethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-thiadiazole?
The InChIKey is WUTCQJSEYPQBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F4N5OS/c9-7(10)8(11,12)3-18-2-5-14-6(16-15-5)4-1-13-19-17-4/h1,7H,2-3H2,(H,14,15,16).
What are the key properties of 3-[5-(2,2,3,3-tetrafluoropropoxymethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-thiadiazole?
3-[5-(2,2,3,3-tetrafluoropropoxymethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-thiadiazole has a molecular weight of 297.24 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,2,3,3-tetrafluoropropoxymethyl)-1H-1,2,4-triazol-3-yl]-1,2,5-thiadiazole is sourced from PubChem (CID 166264045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).