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

C14H11N3O4S — CID 715363

IUPAC1-(3,4-dihydroxyphenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(-c2ccco2)n1)c1ccc(O)c(O)c1
InChIInChI=1S/C14H11N3O4S/c18-9-4-3-8(6-10(9)19)11(20)7-22-14-15-13(16-17-14)12-2-1-5-21-12/h1-6,18-19H,7H2,(H,15,16,17)
InChIKeyYSRCAUJGAQEAHE-UHFFFAOYSA-N
MW317.33 g/mol
LogP2.45
Rot. Bonds5

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

1-(3,4-dihydroxyphenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 715363) has the molecular formula C14H11N3O4S and a molecular weight of 317.33 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID715363
Molecular FormulaC14H11N3O4S
Molecular Weight317.33 g/mol
Exact Mass317.05
IUPAC Name1-(3,4-dihydroxyphenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(-c2ccco2)n1)c1ccc(O)c(O)c1
InChIInChI=1S/C14H11N3O4S/c18-9-4-3-8(6-10(9)19)11(20)7-22-14-15-13(16-17-14)12-2-1-5-21-12/h1-6,18-19H,7H2,(H,15,16,17)
InChIKeyYSRCAUJGAQEAHE-UHFFFAOYSA-N
XLogP2.45
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 52.45
H-Bond Donors ≤ 53
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-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 715363) is 1-(3,4-dihydroxyphenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1n[nH]c(-c2ccco2)n1)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is YSRCAUJGAQEAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4S/c18-9-4-3-8(6-10(9)19)11(20)7-22-14-15-13(16-17-14)12-2-1-5-21-12/h1-6,18-19H,7H2,(H,15,16,17).
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(3,4-dihydroxyphenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 317.33 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 715363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).