4-fluoro-3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)benzoic acid

C11H6FN5O2S — CID 80557048

IUPAC4-fluoro-3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)benzoic acid
SMILESO=C(O)c1ccc(F)c(Sc2cncc3nnnn23)c1
InChIInChI=1S/C11H6FN5O2S/c12-7-2-1-6(11(18)19)3-8(7)20-10-5-13-4-9-14-15-16-17(9)10/h1-5H,(H,18,19)
InChIKeyVEGWGGZMJYUFOH-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.51
Rot. Bonds3

About 4-fluoro-3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)benzoic acid

4-fluoro-3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)benzoic acid (PubChem CID 80557048) has the molecular formula C11H6FN5O2S and a molecular weight of 291.27 g/mol. Its IUPAC name is 4-fluoro-3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)benzoic acid
PubChem CID80557048
Molecular FormulaC11H6FN5O2S
Molecular Weight291.27 g/mol
Exact Mass291.02
IUPAC Name4-fluoro-3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)benzoic acid
SMILESO=C(O)c1ccc(F)c(Sc2cncc3nnnn23)c1
InChIInChI=1S/C11H6FN5O2S/c12-7-2-1-6(11(18)19)3-8(7)20-10-5-13-4-9-14-15-16-17(9)10/h1-5H,(H,18,19)
InChIKeyVEGWGGZMJYUFOH-UHFFFAOYSA-N
XLogP1.51
TPSA93.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(tetrazolo[1,5-a]pyrazin-5-yl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997463
2-[4-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)phenyl]acetic acid
CID 64927980
4-fluoro-3-pyridin-4-ylsulfanylbenzoic acid
CID 80557233
4-fluoro-3-pyrazin-2-ylsulfanylbenzoic acid
CID 80557178
4-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)pyridin-3-amine
CID 62111630
3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-fluorobenzoic acid
CID 80548999
3-(6-carbamoylpyridazin-3-yl)sulfanyl-4-fluorobenzoic acid
CID 80557126
2-acetamido-3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)propanoic acid
CID 107768343
methyl 3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)butanoate
CID 66113967
3-(2-chloroprop-2-enylsulfanyl)-4-fluorobenzoic acid
CID 80557243
3-(2-bromoprop-2-enylsulfanyl)-4-fluorobenzoic acid
CID 80556427
3-[(4-ethyl-1,3-thiazol-2-yl)sulfanyl]-4-fluorobenzoic acid
CID 80557010

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)benzoic acid?
The IUPAC name of 4-fluoro-3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)benzoic acid (CID 80557048) is 4-fluoro-3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)benzoic acid.
What is the SMILES notation for 4-fluoro-3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)benzoic acid?
The canonical SMILES for 4-fluoro-3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)benzoic acid is O=C(O)c1ccc(F)c(Sc2cncc3nnnn23)c1.
What is the InChIKey of 4-fluoro-3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)benzoic acid?
The InChIKey is VEGWGGZMJYUFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6FN5O2S/c12-7-2-1-6(11(18)19)3-8(7)20-10-5-13-4-9-14-15-16-17(9)10/h1-5H,(H,18,19).
What are the key properties of 4-fluoro-3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)benzoic acid?
4-fluoro-3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)benzoic acid has a molecular weight of 291.27 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)benzoic acid is sourced from PubChem (CID 80557048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).