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

C₈H₆N₄O₂SCAS 23249-95-8222.22 g/mol

Open in Covalent MOL file

Carboxylic acid Thiol

Properties

Molecular formula: C₈H₆N₄O₂S
Molar mass: 222.22 g/mol
Exact mass: 222.0211 Da
logP: 0.65Crippen estimate
Polar surface area: 80.9 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 2

Hazards

Danger

H228 Flammable solid100% of notifiers

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-Mercaptobenzoic acid1074-36-846 % similar Terephthalic acid100-21-045 % similar N-[3-(2,5-Dihydro-5-thioxo-1H-tetrazol-1-yl)phenyl]acetamide14070-48-544 % similar [1,1′-Biphenyl]-4,4′-dicarboxylic acid787-70-242 % similar Deferasirox201530-41-840 % similar 4,4′-Oxybis[benzoic acid]2215-89-639 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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