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

C17H14N4O3S — CID 45267539

IUPAC1-(3,4-dihydroxyphenyl)-2-[(4-ethenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESC=Cn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1cccnc1
InChIInChI=1S/C17H14N4O3S/c1-2-21-16(12-4-3-7-18-9-12)19-20-17(21)25-10-15(24)11-5-6-13(22)14(23)8-11/h2-9,22-23H,1,10H2
InChIKeyBXXXUWYBQAPFNF-UHFFFAOYSA-N
MW354.39 g/mol
LogP2.83
Rot. Bonds6

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

1-(3,4-dihydroxyphenyl)-2-[(4-ethenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 45267539) has the molecular formula C17H14N4O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-[(4-ethenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-[(4-ethenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID45267539
Molecular FormulaC17H14N4O3S
Molecular Weight354.39 g/mol
Exact Mass354.08
IUPAC Name1-(3,4-dihydroxyphenyl)-2-[(4-ethenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESC=Cn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1cccnc1
InChIInChI=1S/C17H14N4O3S/c1-2-21-16(12-4-3-7-18-9-12)19-20-17(21)25-10-15(24)11-5-6-13(22)14(23)8-11/h2-9,22-23H,1,10H2
InChIKeyBXXXUWYBQAPFNF-UHFFFAOYSA-N
XLogP2.83
TPSA101.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.83
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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Related Compounds

1-(3,4-Dihydroxyphenyl)-2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]ethanone
CID 1394536
1-(3,4-Dihydroxyphenyl)-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3878415
1-(3,4-Dihydroxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1400947
1-(3,4-Dihydroxyphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 838842
1-(3,4-Dihydroxyphenyl)-2-(2-pyrimidinylsulfanyl)ethanone
CID 805139
1-(3,4-Dihydroxyphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1399636
3-hydroxy-N'-[2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 3170513
1-(3,4-Dimethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 2107101
1-[4-Methoxy-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
CID 2423682
1-(3,4-dihydroxyphenyl)-2-(4-phenyl-5-p-tolyl-4H-1,2,4-triazol-3-ylthio)ethanone
CID 1400320
2-((4-(4-Chlorophenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-1-(3,4-dihydroxyphenyl)ethanone
CID 1984977
1-(3,4-dihydroxyphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 715398

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[(4-ethenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[(4-ethenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 45267539) is 1-(3,4-dihydroxyphenyl)-2-[(4-ethenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-[(4-ethenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-[(4-ethenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is C=Cn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1cccnc1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-[(4-ethenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is BXXXUWYBQAPFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S/c1-2-21-16(12-4-3-7-18-9-12)19-20-17(21)25-10-15(24)11-5-6-13(22)14(23)8-11/h2-9,22-23H,1,10H2.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-[(4-ethenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(3,4-dihydroxyphenyl)-2-[(4-ethenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 354.39 g/mol, XLogP of 2.83, 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-ethenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 45267539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).