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

C10H8F3N3O2 — CID 10491489

IUPAC4-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C10H8F3N3O2/c11-10(12,13)5-18-8-3-1-7(2-4-8)16-6-14-15-9(16)17/h1-4,6H,5H2,(H,15,17)
InChIKeyRXXFOBGULSDFOY-UHFFFAOYSA-N
MW259.19 g/mol
LogP1.50
Rot. Bonds3

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

4-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 10491489) has the molecular formula C10H8F3N3O2 and a molecular weight of 259.19 g/mol. Its IUPAC name is 4-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID10491489
Molecular FormulaC10H8F3N3O2
Molecular Weight259.19 g/mol
Exact Mass259.06
IUPAC Name4-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C10H8F3N3O2/c11-10(12,13)5-18-8-3-1-7(2-4-8)16-6-14-15-9(16)17/h1-4,6H,5H2,(H,15,17)
InChIKeyRXXFOBGULSDFOY-UHFFFAOYSA-N
XLogP1.50
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.19
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-1,2,4-triazol-5-one (CID 10491489) is 4-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1-c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 4-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is RXXFOBGULSDFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3O2/c11-10(12,13)5-18-8-3-1-7(2-4-8)16-6-14-15-9(16)17/h1-4,6H,5H2,(H,15,17).
What are the key properties of 4-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-1,2,4-triazol-5-one?
4-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 259.19 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 10491489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).