1-(5-fluoro-2-hydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

C10H8FN3O2S — CID 43802193

IUPAC1-(5-fluoro-2-hydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESO=C(CSc1ncn[nH]1)c1cc(F)ccc1O
InChIInChI=1S/C10H8FN3O2S/c11-6-1-2-8(15)7(3-6)9(16)4-17-10-12-5-13-14-10/h1-3,5,15H,4H2,(H,12,13,14)
InChIKeyXRZRKOKCTJXKIN-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.62
Rot. Bonds4

About 1-(5-fluoro-2-hydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

1-(5-fluoro-2-hydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (PubChem CID 43802193) has the molecular formula C10H8FN3O2S and a molecular weight of 253.26 g/mol. Its IUPAC name is 1-(5-fluoro-2-hydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(5-fluoro-2-hydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
PubChem CID43802193
Molecular FormulaC10H8FN3O2S
Molecular Weight253.26 g/mol
Exact Mass253.03
IUPAC Name1-(5-fluoro-2-hydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESO=C(CSc1ncn[nH]1)c1cc(F)ccc1O
InChIInChI=1S/C10H8FN3O2S/c11-6-1-2-8(15)7(3-6)9(16)4-17-10-12-5-13-14-10/h1-3,5,15H,4H2,(H,12,13,14)
InChIKeyXRZRKOKCTJXKIN-UHFFFAOYSA-N
XLogP1.62
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.62
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-hydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The IUPAC name of 1-(5-fluoro-2-hydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (CID 43802193) is 1-(5-fluoro-2-hydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(5-fluoro-2-hydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 1-(5-fluoro-2-hydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is O=C(CSc1ncn[nH]1)c1cc(F)ccc1O.
What is the InChIKey of 1-(5-fluoro-2-hydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The InChIKey is XRZRKOKCTJXKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3O2S/c11-6-1-2-8(15)7(3-6)9(16)4-17-10-12-5-13-14-10/h1-3,5,15H,4H2,(H,12,13,14).
What are the key properties of 1-(5-fluoro-2-hydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
1-(5-fluoro-2-hydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone has a molecular weight of 253.26 g/mol, XLogP of 1.62, 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-hydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 43802193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).