1-(2,4-dihydroxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

C11H11N3O3S — CID 715315

IUPAC1-(2,4-dihydroxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1nc(SCC(=O)c2ccc(O)cc2O)n[nH]1
InChIInChI=1S/C11H11N3O3S/c1-6-12-11(14-13-6)18-5-10(17)8-3-2-7(15)4-9(8)16/h2-4,15-16H,5H2,1H3,(H,12,13,14)
InChIKeyIJTXKGWXWZKULF-UHFFFAOYSA-N
MW265.29 g/mol
LogP1.50
Rot. Bonds4

About 1-(2,4-dihydroxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(2,4-dihydroxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 715315) has the molecular formula C11H11N3O3S and a molecular weight of 265.29 g/mol. Its IUPAC name is 1-(2,4-dihydroxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,4-dihydroxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID715315
Molecular FormulaC11H11N3O3S
Molecular Weight265.29 g/mol
Exact Mass265.05
IUPAC Name1-(2,4-dihydroxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1nc(SCC(=O)c2ccc(O)cc2O)n[nH]1
InChIInChI=1S/C11H11N3O3S/c1-6-12-11(14-13-6)18-5-10(17)8-3-2-7(15)4-9(8)16/h2-4,15-16H,5H2,1H3,(H,12,13,14)
InChIKeyIJTXKGWXWZKULF-UHFFFAOYSA-N
XLogP1.50
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,4-dihydroxyphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2877377
1-(2,4-dihydroxyphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 715329
1-(3,4-dihydroxyphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 715330
1-(4-methoxy-3-methylphenyl)-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)ethanone
CID 715309
1-(2,4-dihydroxyphenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 586193
2-[(5-amino-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone
CID 1644308
1-(2,4-Dihydroxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2552969
1-(5-fluoro-2-hydroxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 60778806
1-[5-fluoro-2-hydroxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
CID 61345294
1-(3,4-dihydroxyphenyl)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one
CID 715317
1-(2,4-dimethoxyphenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 8634864
2-((4,5-Dimethyl-4h-1,2,4-triazol-3-yl)thio)-1-(4-hydroxyphenyl)ethan-1-one
CID 9373243

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dihydroxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,4-dihydroxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 715315) is 1-(2,4-dihydroxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,4-dihydroxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,4-dihydroxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cc1nc(SCC(=O)c2ccc(O)cc2O)n[nH]1.
What is the InChIKey of 1-(2,4-dihydroxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is IJTXKGWXWZKULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3S/c1-6-12-11(14-13-6)18-5-10(17)8-3-2-7(15)4-9(8)16/h2-4,15-16H,5H2,1H3,(H,12,13,14).
What are the key properties of 1-(2,4-dihydroxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(2,4-dihydroxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 265.29 g/mol, XLogP of 1.50, 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-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 715315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).