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

C10H7F4N3O2 — CID 10707639

IUPAC4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1-c1ccc(OC(F)(F)C(F)F)cc1
InChIInChI=1S/C10H7F4N3O2/c11-8(12)10(13,14)19-7-3-1-6(2-4-7)17-5-15-16-9(17)18/h1-5,8H,(H,16,18)
InChIKeyVIPHUGWGDOIDCL-UHFFFAOYSA-N
MW277.18 g/mol
LogP1.80
Rot. Bonds4

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

4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 10707639) has the molecular formula C10H7F4N3O2 and a molecular weight of 277.18 g/mol. Its IUPAC name is 4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID10707639
Molecular FormulaC10H7F4N3O2
Molecular Weight277.18 g/mol
Exact Mass277.05
IUPAC Name4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1-c1ccc(OC(F)(F)C(F)F)cc1
InChIInChI=1S/C10H7F4N3O2/c11-8(12)10(13,14)19-7-3-1-6(2-4-7)17-5-15-16-9(17)18/h1-5,8H,(H,16,18)
InChIKeyVIPHUGWGDOIDCL-UHFFFAOYSA-N
XLogP1.80
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.18
LogP ≤ 51.80
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-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazol-5-one (CID 10707639) is 4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1-c1ccc(OC(F)(F)C(F)F)cc1.
What is the InChIKey of 4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is VIPHUGWGDOIDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F4N3O2/c11-8(12)10(13,14)19-7-3-1-6(2-4-7)17-5-15-16-9(17)18/h1-5,8H,(H,16,18).
What are the key properties of 4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazol-5-one?
4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 277.18 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 10707639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).