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

C10H9N3O3S — CID 586193

IUPAC1-(2,4-dihydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESO=C(CSc1ncn[nH]1)c1ccc(O)cc1O
InChIInChI=1S/C10H9N3O3S/c14-6-1-2-7(8(15)3-6)9(16)4-17-10-11-5-12-13-10/h1-3,5,14-15H,4H2,(H,11,12,13)
InChIKeyWXCCBYWNBVARCD-UHFFFAOYSA-N
MW251.27 g/mol
LogP1.19
Rot. Bonds4

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

1-(2,4-dihydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (PubChem CID 586193) has the molecular formula C10H9N3O3S and a molecular weight of 251.27 g/mol. Its IUPAC name is 1-(2,4-dihydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(2,4-dihydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
PubChem CID586193
Molecular FormulaC10H9N3O3S
Molecular Weight251.27 g/mol
Exact Mass251.04
IUPAC Name1-(2,4-dihydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESO=C(CSc1ncn[nH]1)c1ccc(O)cc1O
InChIInChI=1S/C10H9N3O3S/c14-6-1-2-7(8(15)3-6)9(16)4-17-10-11-5-12-13-10/h1-3,5,14-15H,4H2,(H,11,12,13)
InChIKeyWXCCBYWNBVARCD-UHFFFAOYSA-N
XLogP1.19
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dihydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The IUPAC name of 1-(2,4-dihydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (CID 586193) is 1-(2,4-dihydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(2,4-dihydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 1-(2,4-dihydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is O=C(CSc1ncn[nH]1)c1ccc(O)cc1O.
What is the InChIKey of 1-(2,4-dihydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The InChIKey is WXCCBYWNBVARCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3S/c14-6-1-2-7(8(15)3-6)9(16)4-17-10-11-5-12-13-10/h1-3,5,14-15H,4H2,(H,11,12,13).
What are the key properties of 1-(2,4-dihydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
1-(2,4-dihydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone has a molecular weight of 251.27 g/mol, XLogP of 1.19, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dihydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 586193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).