1-(3,4-dihydroxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C17H15N3O3S — CID 7262982

IUPAC1-(3,4-dihydroxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccccc1-n1cnnc1SCC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C17H15N3O3S/c1-11-4-2-3-5-13(11)20-10-18-19-17(20)24-9-16(23)12-6-7-14(21)15(22)8-12/h2-8,10,21-22H,9H2,1H3
InChIKeyKSVJYYPZHFSRPR-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.96
Rot. Bonds5

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

1-(3,4-dihydroxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 7262982) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID7262982
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name1-(3,4-dihydroxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccccc1-n1cnnc1SCC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C17H15N3O3S/c1-11-4-2-3-5-13(11)20-10-18-19-17(20)24-9-16(23)12-6-7-14(21)15(22)8-12/h2-8,10,21-22H,9H2,1H3
InChIKeyKSVJYYPZHFSRPR-UHFFFAOYSA-N
XLogP2.96
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.96
H-Bond Donors ≤ 52
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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Related Compounds

1-(3,4-dimethylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 27270285
1-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41424645
N-methyl-N-[4-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]methanesulfonamide
CID 7494289
1-(2-methyl-1H-indol-3-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7257630
tert-butyl 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 84603812
2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 7263103
N-[(2S)-3-methylbutan-2-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7257622
2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 84603821
1-(3,4-dihydroxyphenyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7532480
N-(2,5-dimethylpyrazol-3-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41164412
N-[4-[2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide
CID 40583585
3-[3-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile
CID 55311984

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 7262982) is 1-(3,4-dihydroxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1ccccc1-n1cnnc1SCC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is KSVJYYPZHFSRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-11-4-2-3-5-13(11)20-10-18-19-17(20)24-9-16(23)12-6-7-14(21)15(22)8-12/h2-8,10,21-22H,9H2,1H3.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(3,4-dihydroxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 341.39 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 7262982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).