1-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone

C12H12FN3O2 — CID 79035241

IUPAC1-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone
SMILESCC(=O)c1cc(F)ccc1OCc1ncnn1C
InChIInChI=1S/C12H12FN3O2/c1-8(17)10-5-9(13)3-4-11(10)18-6-12-14-7-15-16(12)2/h3-5,7H,6H2,1-2H3
InChIKeyWWQNACVVDBXRKT-UHFFFAOYSA-N
MW249.25 g/mol
LogP1.74
Rot. Bonds4

About 1-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone

1-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone (PubChem CID 79035241) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is 1-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone
PubChem CID79035241
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Name1-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone
SMILESCC(=O)c1cc(F)ccc1OCc1ncnn1C
InChIInChI=1S/C12H12FN3O2/c1-8(17)10-5-9(13)3-4-11(10)18-6-12-14-7-15-16(12)2/h3-5,7H,6H2,1-2H3
InChIKeyWWQNACVVDBXRKT-UHFFFAOYSA-N
XLogP1.74
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone?
The IUPAC name of 1-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone (CID 79035241) is 1-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone.
What is the SMILES notation for 1-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone?
The canonical SMILES for 1-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone is CC(=O)c1cc(F)ccc1OCc1ncnn1C.
What is the InChIKey of 1-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone?
The InChIKey is WWQNACVVDBXRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c1-8(17)10-5-9(13)3-4-11(10)18-6-12-14-7-15-16(12)2/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone?
1-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone has a molecular weight of 249.25 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanone is sourced from PubChem (CID 79035241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).