5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-1H-1,2,4-triazole

C11H6F7N3 — CID 10903073

IUPAC5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-1H-1,2,4-triazole
SMILESFC(F)(F)C(F)(F)C(F)(F)c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C11H6F7N3/c12-9(13,10(14,15)11(16,17)18)8-19-7(20-21-8)6-4-2-1-3-5-6/h1-5H,(H,19,20,21)
InChIKeyAIZAMOOEHGSUGQ-UHFFFAOYSA-N
MW313.18 g/mol
LogP3.76
Rot. Bonds3

About 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-1H-1,2,4-triazole

5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-1H-1,2,4-triazole (PubChem CID 10903073) has the molecular formula C11H6F7N3 and a molecular weight of 313.18 g/mol. Its IUPAC name is 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-1H-1,2,4-triazole
PubChem CID10903073
Molecular FormulaC11H6F7N3
Molecular Weight313.18 g/mol
Exact Mass313.04
IUPAC Name5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-1H-1,2,4-triazole
SMILESFC(F)(F)C(F)(F)C(F)(F)c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C11H6F7N3/c12-9(13,10(14,15)11(16,17)18)8-19-7(20-21-8)6-4-2-1-3-5-6/h1-5H,(H,19,20,21)
InChIKeyAIZAMOOEHGSUGQ-UHFFFAOYSA-N
XLogP3.76
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-1H-1,2,4-triazole?
The IUPAC name of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-1H-1,2,4-triazole (CID 10903073) is 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-1H-1,2,4-triazole?
The canonical SMILES for 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-1H-1,2,4-triazole is FC(F)(F)C(F)(F)C(F)(F)c1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-1H-1,2,4-triazole?
The InChIKey is AIZAMOOEHGSUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F7N3/c12-9(13,10(14,15)11(16,17)18)8-19-7(20-21-8)6-4-2-1-3-5-6/h1-5H,(H,19,20,21).
What are the key properties of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-1H-1,2,4-triazole?
5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-1H-1,2,4-triazole has a molecular weight of 313.18 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-1H-1,2,4-triazole is sourced from PubChem (CID 10903073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).