1-(3,4-dihydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

C10H9N3O3S — CID 715445

IUPAC1-(3,4-dihydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESO=C(CSc1ncn[nH]1)c1ccc(O)c(O)c1
InChIInChI=1S/C10H9N3O3S/c14-7-2-1-6(3-8(7)15)9(16)4-17-10-11-5-12-13-10/h1-3,5,14-15H,4H2,(H,11,12,13)
InChIKeyWHYVJUPNOIPYSY-UHFFFAOYSA-N
MW251.27 g/mol
LogP1.19
Rot. Bonds4

About 1-(3,4-dihydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

1-(3,4-dihydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (PubChem CID 715445) has the molecular formula C10H9N3O3S and a molecular weight of 251.27 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
PubChem CID715445
Molecular FormulaC10H9N3O3S
Molecular Weight251.27 g/mol
Exact Mass251.04
IUPAC Name1-(3,4-dihydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESO=C(CSc1ncn[nH]1)c1ccc(O)c(O)c1
InChIInChI=1S/C10H9N3O3S/c14-7-2-1-6(3-8(7)15)9(16)4-17-10-11-5-12-13-10/h1-3,5,14-15H,4H2,(H,11,12,13)
InChIKeyWHYVJUPNOIPYSY-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

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 973198
1-(3,4-Dihydroxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)thio]ethanone
CID 3150898
1-(3,4-dimethoxyphenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 712829
1-(3,4-dihydroxyphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 715330
1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-3-ylthio)ethanone
CID 973141
1-(2,4-dihydroxyphenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 586193
1-(3,4-Dihydroxyphenyl)-2-((1-methyl-1H-tetrazol-5-yl)thio)ethan-1-one
CID 713462
1-(5-fluoro-2-hydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 43802193
1-(3,4-dihydroxyphenyl)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one
CID 715317
2-[(5-amino-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydroxyphenyl)ethan-1-one
CID 4749920
2-(3-chlorophenyl)-1-(3,4-dihydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 142699723
(2S)-1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
CID 8706583

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (CID 715445) is 1-(3,4-dihydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is O=C(CSc1ncn[nH]1)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The InChIKey is WHYVJUPNOIPYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3S/c14-7-2-1-6(3-8(7)15)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-(3,4-dihydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
1-(3,4-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-(3,4-dihydroxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 715445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).