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

C11H9F4N3O2 — CID 135529713

IUPAC2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]cnn1-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)18-10(19)16-6-17-18/h1-4,6,9H,5H2,(H,16,17,19)
InChIKeySEWXTTZABCAQNE-UHFFFAOYSA-N
MW291.20 g/mol
LogP1.84
Rot. Bonds5

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

2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-4H-1,2,4-triazol-3-one (PubChem CID 135529713) has the molecular formula C11H9F4N3O2 and a molecular weight of 291.20 g/mol. Its IUPAC name is 2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-4H-1,2,4-triazol-3-one
PubChem CID135529713
Molecular FormulaC11H9F4N3O2
Molecular Weight291.20 g/mol
Exact Mass291.06
IUPAC Name2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]cnn1-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)18-10(19)16-6-17-18/h1-4,6,9H,5H2,(H,16,17,19)
InChIKeySEWXTTZABCAQNE-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 2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-4H-1,2,4-triazol-3-one (CID 135529713) is 2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-4H-1,2,4-triazol-3-one is O=c1[nH]cnn1-c1ccc(OCC(F)(F)C(F)F)cc1.
What is the InChIKey of 2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-4H-1,2,4-triazol-3-one?
The InChIKey is SEWXTTZABCAQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F4N3O2/c12-9(13)11(14,15)5-20-8-3-1-7(2-4-8)18-10(19)16-6-17-18/h1-4,6,9H,5H2,(H,16,17,19).
What are the key properties of 2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-4H-1,2,4-triazol-3-one?
2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-4H-1,2,4-triazol-3-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 2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135529713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).