1-(3,4-dihydroxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C11H11N3O3S — CID 3150898

IUPAC1-(3,4-dihydroxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1cnnc1SCC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C11H11N3O3S/c1-14-6-12-13-11(14)18-5-10(17)7-2-3-8(15)9(16)4-7/h2-4,6,15-16H,5H2,1H3
InChIKeyRNNHFMFZRVGMNL-UHFFFAOYSA-N
MW265.29 g/mol
LogP1.20
Rot. Bonds4

About 1-(3,4-dihydroxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(3,4-dihydroxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 3150898) has the molecular formula C11H11N3O3S and a molecular weight of 265.29 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID3150898
Molecular FormulaC11H11N3O3S
Molecular Weight265.29 g/mol
Exact Mass265.05
IUPAC Name1-(3,4-dihydroxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1cnnc1SCC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C11H11N3O3S/c1-14-6-12-13-11(14)18-5-10(17)7-2-3-8(15)9(16)4-7/h2-4,6,15-16H,5H2,1H3
InChIKeyRNNHFMFZRVGMNL-UHFFFAOYSA-N
XLogP1.20
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 3150898) is 1-(3,4-dihydroxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cn1cnnc1SCC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is RNNHFMFZRVGMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3S/c1-14-6-12-13-11(14)18-5-10(17)7-2-3-8(15)9(16)4-7/h2-4,6,15-16H,5H2,1H3.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(3,4-dihydroxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 265.29 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 3150898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).