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

C18H17N3O3S — CID 7538103

IUPAC1-(3,4-dihydroxyphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCc1ccc(-c2nc(SCC(=O)c3ccc(O)c(O)c3)n[nH]2)cc1
InChIInChI=1S/C18H17N3O3S/c1-2-11-3-5-12(6-4-11)17-19-18(21-20-17)25-10-16(24)13-7-8-14(22)15(23)9-13/h3-9,22-23H,2,10H2,1H3,(H,19,20,21)
InChIKeyVXARSKDAMHBREM-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.42
Rot. Bonds6

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

1-(3,4-dihydroxyphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 7538103) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID7538103
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name1-(3,4-dihydroxyphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCc1ccc(-c2nc(SCC(=O)c3ccc(O)c(O)c3)n[nH]2)cc1
InChIInChI=1S/C18H17N3O3S/c1-2-11-3-5-12(6-4-11)17-19-18(21-20-17)25-10-16(24)13-7-8-14(22)15(23)9-13/h3-9,22-23H,2,10H2,1H3,(H,19,20,21)
InChIKeyVXARSKDAMHBREM-UHFFFAOYSA-N
XLogP3.42
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.42
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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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 7538103) is 1-(3,4-dihydroxyphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCc1ccc(-c2nc(SCC(=O)c3ccc(O)c(O)c3)n[nH]2)cc1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is VXARSKDAMHBREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-2-11-3-5-12(6-4-11)17-19-18(21-20-17)25-10-16(24)13-7-8-14(22)15(23)9-13/h3-9,22-23H,2,10H2,1H3,(H,19,20,21).
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(3,4-dihydroxyphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 355.42 g/mol, XLogP of 3.42, 6 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-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 7538103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).