4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1H-1,2,4-triazol-5-one

C11H9F4N3O2 — CID 10779907

IUPAC4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1-c1ccc(OCC(F)(F)C(F)F)cc1
InChIInChI=1S/C11H9F4N3O2/c12-9(13)11(14,15)5-20-8-3-1-7(2-4-8)18-6-16-17-10(18)19/h1-4,6,9H,5H2,(H,17,19)
InChIKeyZFOMDOBRIFOCQY-UHFFFAOYSA-N
MW291.20 g/mol
LogP1.84
Rot. Bonds5

About 4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1H-1,2,4-triazol-5-one

4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 10779907) has the molecular formula C11H9F4N3O2 and a molecular weight of 291.20 g/mol. Its IUPAC name is 4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID10779907
Molecular FormulaC11H9F4N3O2
Molecular Weight291.20 g/mol
Exact Mass291.06
IUPAC Name4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1-c1ccc(OCC(F)(F)C(F)F)cc1
InChIInChI=1S/C11H9F4N3O2/c12-9(13)11(14,15)5-20-8-3-1-7(2-4-8)18-6-16-17-10(18)19/h1-4,6,9H,5H2,(H,17,19)
InChIKeyZFOMDOBRIFOCQY-UHFFFAOYSA-N
XLogP1.84
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.20
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1H-1,2,4-triazol-5-one (CID 10779907) is 4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1-c1ccc(OCC(F)(F)C(F)F)cc1.
What is the InChIKey of 4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is ZFOMDOBRIFOCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F4N3O2/c12-9(13)11(14,15)5-20-8-3-1-7(2-4-8)18-6-16-17-10(18)19/h1-4,6,9H,5H2,(H,17,19).
What are the key properties of 4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1H-1,2,4-triazol-5-one?
4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 291.20 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 10779907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).