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

C12H12FN3O2S — CID 61345294

IUPAC1-[5-fluoro-2-hydroxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
SMILESCC(=O)c1cc(F)cc(CSc2n[nH]c(C)n2)c1O
InChIInChI=1S/C12H12FN3O2S/c1-6(17)10-4-9(13)3-8(11(10)18)5-19-12-14-7(2)15-16-12/h3-4,18H,5H2,1-2H3,(H,14,15,16)
InChIKeyGCJBRGQWFAWRBU-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.45
Rot. Bonds4

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

1-[5-fluoro-2-hydroxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone (PubChem CID 61345294) has the molecular formula C12H12FN3O2S and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-[5-fluoro-2-hydroxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[5-fluoro-2-hydroxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
PubChem CID61345294
Molecular FormulaC12H12FN3O2S
Molecular Weight281.31 g/mol
Exact Mass281.06
IUPAC Name1-[5-fluoro-2-hydroxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
SMILESCC(=O)c1cc(F)cc(CSc2n[nH]c(C)n2)c1O
InChIInChI=1S/C12H12FN3O2S/c1-6(17)10-4-9(13)3-8(11(10)18)5-19-12-14-7(2)15-16-12/h3-4,18H,5H2,1-2H3,(H,14,15,16)
InChIKeyGCJBRGQWFAWRBU-UHFFFAOYSA-N
XLogP2.45
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-hydroxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone?
The IUPAC name of 1-[5-fluoro-2-hydroxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone (CID 61345294) is 1-[5-fluoro-2-hydroxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone.
What is the SMILES notation for 1-[5-fluoro-2-hydroxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone?
The canonical SMILES for 1-[5-fluoro-2-hydroxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone is CC(=O)c1cc(F)cc(CSc2n[nH]c(C)n2)c1O.
What is the InChIKey of 1-[5-fluoro-2-hydroxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone?
The InChIKey is GCJBRGQWFAWRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2S/c1-6(17)10-4-9(13)3-8(11(10)18)5-19-12-14-7(2)15-16-12/h3-4,18H,5H2,1-2H3,(H,14,15,16).
What are the key properties of 1-[5-fluoro-2-hydroxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone?
1-[5-fluoro-2-hydroxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone has a molecular weight of 281.31 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-hydroxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone is sourced from PubChem (CID 61345294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).