1-(4-fluorophenyl)-2-[1-(2-methoxyethyl)tetrazol-5-yl]sulfanylethanone

C12H13FN4O2S — CID 654764

IUPAC1-(4-fluorophenyl)-2-[1-(2-methoxyethyl)tetrazol-5-yl]sulfanylethanone
SMILESCOCCn1nnnc1SCC(=O)c1ccc(F)cc1
InChIInChI=1S/C12H13FN4O2S/c1-19-7-6-17-12(14-15-16-17)20-8-11(18)9-2-4-10(13)5-3-9/h2-5H,6-8H2,1H3
InChIKeySLQLASNGYVBXJO-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.43
Rot. Bonds7

About 1-(4-fluorophenyl)-2-[1-(2-methoxyethyl)tetrazol-5-yl]sulfanylethanone

1-(4-fluorophenyl)-2-[1-(2-methoxyethyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 654764) has the molecular formula C12H13FN4O2S and a molecular weight of 296.33 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[1-(2-methoxyethyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[1-(2-methoxyethyl)tetrazol-5-yl]sulfanylethanone
PubChem CID654764
Molecular FormulaC12H13FN4O2S
Molecular Weight296.33 g/mol
Exact Mass296.07
IUPAC Name1-(4-fluorophenyl)-2-[1-(2-methoxyethyl)tetrazol-5-yl]sulfanylethanone
SMILESCOCCn1nnnc1SCC(=O)c1ccc(F)cc1
InChIInChI=1S/C12H13FN4O2S/c1-19-7-6-17-12(14-15-16-17)20-8-11(18)9-2-4-10(13)5-3-9/h2-5H,6-8H2,1H3
InChIKeySLQLASNGYVBXJO-UHFFFAOYSA-N
XLogP1.43
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1-Benzyltetrazol-5-yl)sulfanyl-1-(2-fluorophenyl)ethanone
CID 3231631
2-[[1-(2-Methoxyethyl)-5-tetrazolyl]thio]-1-phenylethanone
CID 648820
1-(2,4-Dimethyl-phenyl)-2-(1-ethyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 864275
2-{[4-allyl-5-(methoxymethyl)-4H-1,2,4-triazol-3-yl]thio}-1-(4-fluorophenyl)ethanone
CID 1301041
2-(1-Butyltetrazol-5-yl)sulfanyl-1-(2-fluorophenyl)ethanone
CID 3212937
2-(1-Ethyl-1H-tetrazol-5-ylsulfanyl)-1-p-tolyl-ethanone
CID 864274
2-(1-Benzyl-1H-tetrazol-5-ylsulfanyl)-1-(4-fluoro-phenyl)-ethanone
CID 1383769
1-(4-Fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone
CID 1452338
1-(4-Fluorophenyl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-one
CID 2446630
1-Phenyl-2-(1-propyltetrazol-5-yl)sulfanylethanone
CID 3212926
2-(1-Cyclopentyltetrazol-5-yl)sulfanyl-1-(2-fluorophenyl)ethanone
CID 3228970
1-(4-Ethylphenyl)-2-((1-methyl-1h-tetrazol-5-yl)thio)ethan-1-one
CID 690670

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[1-(2-methoxyethyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[1-(2-methoxyethyl)tetrazol-5-yl]sulfanylethanone (CID 654764) is 1-(4-fluorophenyl)-2-[1-(2-methoxyethyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[1-(2-methoxyethyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[1-(2-methoxyethyl)tetrazol-5-yl]sulfanylethanone is COCCn1nnnc1SCC(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[1-(2-methoxyethyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is SLQLASNGYVBXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O2S/c1-19-7-6-17-12(14-15-16-17)20-8-11(18)9-2-4-10(13)5-3-9/h2-5H,6-8H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-2-[1-(2-methoxyethyl)tetrazol-5-yl]sulfanylethanone?
1-(4-fluorophenyl)-2-[1-(2-methoxyethyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 296.33 g/mol, XLogP of 1.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[1-(2-methoxyethyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 654764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).