1-(3,4-dihydroxyphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone

C16H14N4O3S — CID 946537

IUPAC1-(3,4-dihydroxyphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1ccc(-n2nnnc2SCC(=O)c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C16H14N4O3S/c1-10-2-5-12(6-3-10)20-16(17-18-19-20)24-9-15(23)11-4-7-13(21)14(22)8-11/h2-8,21-22H,9H2,1H3
InChIKeyMVIWFFDPSPYDKQ-UHFFFAOYSA-N
MW342.38 g/mol
LogP2.36
Rot. Bonds5

About 1-(3,4-dihydroxyphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone

1-(3,4-dihydroxyphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 946537) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID946537
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Name1-(3,4-dihydroxyphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1ccc(-n2nnnc2SCC(=O)c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C16H14N4O3S/c1-10-2-5-12(6-3-10)20-16(17-18-19-20)24-9-15(23)11-4-7-13(21)14(22)8-11/h2-8,21-22H,9H2,1H3
InChIKeyMVIWFFDPSPYDKQ-UHFFFAOYSA-N
XLogP2.36
TPSA101.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.36
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-(4-fluorophenyl)-2-(1-(4-hydroxyphenyl)-1H-tetrazol-5-ylthio)ethanone
CID 2809808
1-(3,4-Dihydroxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 1515366
4-[5-[2-(3,4-Dihydroxyphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide
CID 2010274
1-(3,4-Dihydroxyphenyl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylethanone
CID 713665
1-(3,4-Dimethoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 2617712
1-[1-(4-Hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-2-one
CID 4968520
1-(3,4-dihydroxyphenyl)-2-(4-phenyl-5-p-tolyl-4H-1,2,4-triazol-3-ylthio)ethanone
CID 1400320
1-(2,4-Dihydroxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2415979
1-(3,4-Dihydroxyphenyl)-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylethanone;hydrochloride
CID 118711731
1-(4-Hydroxy-phenyl)-2-(1-p-tolyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 578393
1-(3,4-Dimethoxyphenyl)-2-((1-phenyl-1H-tetraazol-5-YL)thio)ethanone
CID 987649
2-[[4,5-Bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
CID 1399934

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone (CID 946537) is 1-(3,4-dihydroxyphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone is Cc1ccc(-n2nnnc2SCC(=O)c2ccc(O)c(O)c2)cc1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is MVIWFFDPSPYDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c1-10-2-5-12(6-3-10)20-16(17-18-19-20)24-9-15(23)11-4-7-13(21)14(22)8-11/h2-8,21-22H,9H2,1H3.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone?
1-(3,4-dihydroxyphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 342.38 g/mol, XLogP of 2.36, 5 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-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 946537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).