1-phenyl-2-(1,2,4-triazol-1-yl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethanone

C22H15F3N4O3 — CID 70595249

IUPAC1-phenyl-2-(1,2,4-triazol-1-yl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethanone
SMILESO=C(c1ccccc1)C(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)n1cncn1
InChIInChI=1S/C22H15F3N4O3/c23-22(24,25)16-6-11-19(27-12-16)31-17-7-9-18(10-8-17)32-21(29-14-26-13-28-29)20(30)15-4-2-1-3-5-15/h1-14,21H
InChIKeyMRXOHVSJYLTZED-UHFFFAOYSA-N
MW440.38 g/mol
LogP4.94
Rot. Bonds7

About 1-phenyl-2-(1,2,4-triazol-1-yl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethanone

1-phenyl-2-(1,2,4-triazol-1-yl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethanone (PubChem CID 70595249) has the molecular formula C22H15F3N4O3 and a molecular weight of 440.38 g/mol. Its IUPAC name is 1-phenyl-2-(1,2,4-triazol-1-yl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethanone.

Molecular Properties

Compound Name1-phenyl-2-(1,2,4-triazol-1-yl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethanone
PubChem CID70595249
Molecular FormulaC22H15F3N4O3
Molecular Weight440.38 g/mol
Exact Mass440.11
IUPAC Name1-phenyl-2-(1,2,4-triazol-1-yl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethanone
SMILESO=C(c1ccccc1)C(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)n1cncn1
InChIInChI=1S/C22H15F3N4O3/c23-22(24,25)16-6-11-19(27-12-16)31-17-7-9-18(10-8-17)32-21(29-14-26-13-28-29)20(30)15-4-2-1-3-5-15/h1-14,21H
InChIKeyMRXOHVSJYLTZED-UHFFFAOYSA-N
XLogP4.94
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(1,2,4-triazol-1-yl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethanone?
The IUPAC name of 1-phenyl-2-(1,2,4-triazol-1-yl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethanone (CID 70595249) is 1-phenyl-2-(1,2,4-triazol-1-yl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethanone.
What is the SMILES notation for 1-phenyl-2-(1,2,4-triazol-1-yl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethanone?
The canonical SMILES for 1-phenyl-2-(1,2,4-triazol-1-yl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethanone is O=C(c1ccccc1)C(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)n1cncn1.
What is the InChIKey of 1-phenyl-2-(1,2,4-triazol-1-yl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethanone?
The InChIKey is MRXOHVSJYLTZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O3/c23-22(24,25)16-6-11-19(27-12-16)31-17-7-9-18(10-8-17)32-21(29-14-26-13-28-29)20(30)15-4-2-1-3-5-15/h1-14,21H.
What are the key properties of 1-phenyl-2-(1,2,4-triazol-1-yl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethanone?
1-phenyl-2-(1,2,4-triazol-1-yl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethanone has a molecular weight of 440.38 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(1,2,4-triazol-1-yl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethanone is sourced from PubChem (CID 70595249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).