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

C20H15N3O3S2 — CID 7846571

IUPAC1-(3,4-dihydroxyphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)c1ccc(O)c(O)c1
InChIInChI=1S/C20H15N3O3S2/c24-15-9-8-13(11-16(15)25)17(26)12-28-20-22-21-19(18-7-4-10-27-18)23(20)14-5-2-1-3-6-14/h1-11,24-25H,12H2
InChIKeyFOXNAYOWSBXEMH-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.38
Rot. Bonds6

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

1-(3,4-dihydroxyphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 7846571) has the molecular formula C20H15N3O3S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID7846571
Molecular FormulaC20H15N3O3S2
Molecular Weight409.49 g/mol
Exact Mass409.06
IUPAC Name1-(3,4-dihydroxyphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)c1ccc(O)c(O)c1
InChIInChI=1S/C20H15N3O3S2/c24-15-9-8-13(11-16(15)25)17(26)12-28-20-22-21-19(18-7-4-10-27-18)23(20)14-5-2-1-3-6-14/h1-11,24-25H,12H2
InChIKeyFOXNAYOWSBXEMH-UHFFFAOYSA-N
XLogP4.38
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 7846571) is 1-(3,4-dihydroxyphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is FOXNAYOWSBXEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3S2/c24-15-9-8-13(11-16(15)25)17(26)12-28-20-22-21-19(18-7-4-10-27-18)23(20)14-5-2-1-3-6-14/h1-11,24-25H,12H2.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(3,4-dihydroxyphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 409.49 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 7846571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).