3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole

C6HF10N3S — CID 86076326

IUPAC3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESFC(F)(F)c1nc(SC(F)(F)C(F)(F)C(F)(F)F)n[nH]1
InChIInChI=1S/C6HF10N3S/c7-3(8,9)1-17-2(19-18-1)20-6(15,16)4(10,11)5(12,13)14/h(H,17,18,19)
InChIKeyTWKRISCHUQGSAL-UHFFFAOYSA-N
MW337.14 g/mol
LogP3.71
Rot. Bonds3

About 3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole

3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 86076326) has the molecular formula C6HF10N3S and a molecular weight of 337.14 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID86076326
Molecular FormulaC6HF10N3S
Molecular Weight337.14 g/mol
Exact Mass336.97
IUPAC Name3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESFC(F)(F)c1nc(SC(F)(F)C(F)(F)C(F)(F)F)n[nH]1
InChIInChI=1S/C6HF10N3S/c7-3(8,9)1-17-2(19-18-1)20-6(15,16)4(10,11)5(12,13)14/h(H,17,18,19)
InChIKeyTWKRISCHUQGSAL-UHFFFAOYSA-N
XLogP3.71
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.14
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole (CID 86076326) is 3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole is FC(F)(F)c1nc(SC(F)(F)C(F)(F)C(F)(F)F)n[nH]1.
What is the InChIKey of 3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is TWKRISCHUQGSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HF10N3S/c7-3(8,9)1-17-2(19-18-1)20-6(15,16)4(10,11)5(12,13)14/h(H,17,18,19).
What are the key properties of 3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole?
3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 337.14 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 86076326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).