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

C13H9F8N3O2 — CID 19373660

IUPAC4-[4-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1-c1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc1
InChIInChI=1S/C13H9F8N3O2/c14-9(15)12(18,19)13(20,21)11(16,17)5-26-8-3-1-7(2-4-8)24-6-22-23-10(24)25/h1-4,6,9H,5H2,(H,23,25)
InChIKeyMJCBNFKVHFKITK-UHFFFAOYSA-N
MW391.22 g/mol
LogP3.11
Rot. Bonds7

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

4-[4-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 19373660) has the molecular formula C13H9F8N3O2 and a molecular weight of 391.22 g/mol. Its IUPAC name is 4-[4-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[4-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID19373660
Molecular FormulaC13H9F8N3O2
Molecular Weight391.22 g/mol
Exact Mass391.06
IUPAC Name4-[4-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1-c1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc1
InChIInChI=1S/C13H9F8N3O2/c14-9(15)12(18,19)13(20,21)11(16,17)5-26-8-3-1-7(2-4-8)24-6-22-23-10(24)25/h1-4,6,9H,5H2,(H,23,25)
InChIKeyMJCBNFKVHFKITK-UHFFFAOYSA-N
XLogP3.11
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.22
LogP ≤ 53.11
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-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[4-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]-1H-1,2,4-triazol-5-one (CID 19373660) is 4-[4-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[4-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[4-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1-c1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc1.
What is the InChIKey of 4-[4-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is MJCBNFKVHFKITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F8N3O2/c14-9(15)12(18,19)13(20,21)11(16,17)5-26-8-3-1-7(2-4-8)24-6-22-23-10(24)25/h1-4,6,9H,5H2,(H,23,25).
What are the key properties of 4-[4-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]-1H-1,2,4-triazol-5-one?
4-[4-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 391.22 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 19373660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).