4-[[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]benzoic acid

C15H11FN4O2S — CID 834173

IUPAC4-[[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nnnn2-c2ccc(F)cc2)cc1
InChIInChI=1S/C15H11FN4O2S/c16-12-5-7-13(8-6-12)20-15(17-18-19-20)23-9-10-1-3-11(4-2-10)14(21)22/h1-8H,9H2,(H,21,22)
InChIKeyXXIHAMCWQINAKZ-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.79
Rot. Bonds5

About 4-[[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]benzoic acid

4-[[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]benzoic acid (PubChem CID 834173) has the molecular formula C15H11FN4O2S and a molecular weight of 330.34 g/mol. Its IUPAC name is 4-[[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]benzoic acid
PubChem CID834173
Molecular FormulaC15H11FN4O2S
Molecular Weight330.34 g/mol
Exact Mass330.06
IUPAC Name4-[[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nnnn2-c2ccc(F)cc2)cc1
InChIInChI=1S/C15H11FN4O2S/c16-12-5-7-13(8-6-12)20-15(17-18-19-20)23-9-10-1-3-11(4-2-10)14(21)22/h1-8H,9H2,(H,21,22)
InChIKeyXXIHAMCWQINAKZ-UHFFFAOYSA-N
XLogP2.79
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]benzoic acid (CID 834173) is 4-[[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]benzoic acid is O=C(O)c1ccc(CSc2nnnn2-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]benzoic acid?
The InChIKey is XXIHAMCWQINAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN4O2S/c16-12-5-7-13(8-6-12)20-15(17-18-19-20)23-9-10-1-3-11(4-2-10)14(21)22/h1-8H,9H2,(H,21,22).
What are the key properties of 4-[[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]benzoic acid?
4-[[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]benzoic acid has a molecular weight of 330.34 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 834173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).