4-(2,5-Dihydro-5-thioxo-1H-tetrazol-1-yl)benzoic acid

C8H6N4O2SCAS 23249-95-8222.22 g/mol

Open in Covalent MOL file
OHONNNNHS
Carboxylic acidThiol

Properties

Molecular formula
C8H6N4O2S
Molar mass
222.22 g/mol
Exact mass
222.0211 Da
logP
0.65Crippen estimate
Polar surface area
80.9 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
2

Hazards

Danger
Flammable (GHS02)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P240, P241, P280, P370+P378

Identifiers

CAS number
23249-95-8
SMILES
O=C(O)c1ccc(-n2nnnc2S)cc1
InChIKey
GDVFHEXRJFFDDB-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N4O2S/c13-7(14)5-1-3-6(4-2-5)12-8(15)9-10-11-12/h1-4H,(H,13,14)(H,9,11,15)

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Names and synonyms

5 names
  • Benzoic acid, 4-(2,5-dihydro-5-thioxo-1H-tetrazol-1-yl)-
  • Benzoic acid, p-(5-mercapto-1H-tetrazol-1-yl)-
  • 1-(4-Carboxyphenyl)-5-mercaptotetrazole
  • 1-(4-Carboxyphenyl)-5-mercapto-1H-tetrazole
  • 4-(5-Sulfanyl-1H-tetrazol-1-yl)benzoic acid

Work with 4-(2,5-Dihydro-5-thioxo-1H-tetrazol-1-yl)benzoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,2-Dihydro-1-(4-hydroxyphenyl)-5H-tetrazole-5-thione52431-78-458 % similar 1-Phenyl-5-mercaptotetrazole86-93-154 % similar 4-Tetrazol-1-yl-benzoic acid78190-05-350 % similar 4-(4H-1,2,4-Triazol-4-yl)benzoic acid157069-48-248 % similar 4-Mercaptobenzoic acid1074-36-846 % similar 4-(3,5-Dimethyl-1H-pyrazol-1-yl)benzoic acid81282-82-846 % similar Terephthalic acid100-21-045 % similar 4-(1H-Pyrrol-1-yl)benzoic acid22106-33-845 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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