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

C15H11FN4O3S — CID 713665

IUPAC1-(3,4-dihydroxyphenyl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccc(F)cc1)c1ccc(O)c(O)c1
InChIInChI=1S/C15H11FN4O3S/c16-10-2-4-11(5-3-10)20-15(17-18-19-20)24-8-14(23)9-1-6-12(21)13(22)7-9/h1-7,21-22H,8H2
InChIKeyNRRQKDJQQPTFNZ-UHFFFAOYSA-N
MW346.34 g/mol
LogP2.19
Rot. Bonds5

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

1-(3,4-dihydroxyphenyl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 713665) has the molecular formula C15H11FN4O3S and a molecular weight of 346.34 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID713665
Molecular FormulaC15H11FN4O3S
Molecular Weight346.34 g/mol
Exact Mass346.05
IUPAC Name1-(3,4-dihydroxyphenyl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccc(F)cc1)c1ccc(O)c(O)c1
InChIInChI=1S/C15H11FN4O3S/c16-10-2-4-11(5-3-10)20-15(17-18-19-20)24-8-14(23)9-1-6-12(21)13(22)7-9/h1-7,21-22H,8H2
InChIKeyNRRQKDJQQPTFNZ-UHFFFAOYSA-N
XLogP2.19
TPSA101.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.19
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-Dimethoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 2617712
1-(3,4-Dihydroxyphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 946537
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
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone
CID 1449807
methyl 4-(5-((2-(3,4-dihydroxyphenyl)-2-oxoethyl)thio)-1H-tetrazol-1-yl)benzoate
CID 2028120
1-(3,5-di-tert-butyl-4-hydroxyphenyl)-2-((1-phenyl-1H-tetrazol-5-yl)thio)ethanone
CID 2054513

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylethanone (CID 713665) is 1-(3,4-dihydroxyphenyl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylethanone is O=C(CSc1nnnn1-c1ccc(F)cc1)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is NRRQKDJQQPTFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN4O3S/c16-10-2-4-11(5-3-10)20-15(17-18-19-20)24-8-14(23)9-1-6-12(21)13(22)7-9/h1-7,21-22H,8H2.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylethanone?
1-(3,4-dihydroxyphenyl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 346.34 g/mol, XLogP of 2.19, 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-fluorophenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 713665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).