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

C11H8F5N3O2 — CID 10781168

IUPAC4-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1-c1ccc(OCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C11H8F5N3O2/c12-10(13,11(14,15)16)5-21-8-3-1-7(2-4-8)19-6-17-18-9(19)20/h1-4,6H,5H2,(H,18,20)
InChIKeyTUVIILCJCOVVAF-UHFFFAOYSA-N
MW309.19 g/mol
LogP2.14
Rot. Bonds4

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

4-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 10781168) has the molecular formula C11H8F5N3O2 and a molecular weight of 309.19 g/mol. Its IUPAC name is 4-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID10781168
Molecular FormulaC11H8F5N3O2
Molecular Weight309.19 g/mol
Exact Mass309.05
IUPAC Name4-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1-c1ccc(OCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C11H8F5N3O2/c12-10(13,11(14,15)16)5-21-8-3-1-7(2-4-8)19-6-17-18-9(19)20/h1-4,6H,5H2,(H,18,20)
InChIKeyTUVIILCJCOVVAF-UHFFFAOYSA-N
XLogP2.14
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.19
LogP ≤ 52.14
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-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1H-1,2,4-triazol-5-one (CID 10781168) is 4-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1-c1ccc(OCC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 4-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is TUVIILCJCOVVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F5N3O2/c12-10(13,11(14,15)16)5-21-8-3-1-7(2-4-8)19-6-17-18-9(19)20/h1-4,6H,5H2,(H,18,20).
What are the key properties of 4-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1H-1,2,4-triazol-5-one?
4-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 309.19 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 10781168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).