2,5-Dihydro-5-thioxo-1H-tetrazole-1-acetic acid

C3H4N4O2SCAS 57658-36-3160.15 g/mol

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OHONNNNHS
Carboxylic acidThiol

Properties

Molecular formula
C3H4N4O2S
Molar mass
160.15 g/mol
Exact mass
160.0055 Da
Melting point
179–180 °C (decomposes)
logP
-0.95Crippen estimate
Polar surface area
80.9 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
57658-36-3
SMILES
O=C(O)Cn1nnnc1S
InChIKey
UOTQEHLQKASWQO-UHFFFAOYSA-N
InChI
InChI=1S/C3H4N4O2S/c8-2(9)1-7-3(10)4-5-6-7/h1H2,(H,8,9)(H,4,6,10)

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Names and synonyms

10 names
  • 1H-Tetrazole-1-acetic acid, 2,5-dihydro-5-thioxo-
  • 1-(Carboxymethyl)-5-mercaptotetrazole
  • 5-Mercapto-1-tetrazolylacetic acid
  • 1-Carboxymethyl-5-tetrazolethiol
  • 5-Mercapto-1H-tetrazole-1-acetic acid
  • 1-(Carboxymethyl)-5-mercapto-1H-tetrazole
  • 1-Carboxymethyl-5-mercapto-1,2,3,4-tetrazole
  • 2-(5-Sulfanylidene-2,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)acetic acid
  • 2-(5-Sulfanyl-1H-1,2,3,4-tetrazol-1-yl)acetic acid
  • 2-(5-Sulfanylidene-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)acetic acid

Work with 2,5-Dihydro-5-thioxo-1H-tetrazole-1-acetic 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

2-(5-Mercaptotetrazole-1-yl)ethanol56610-81-249 % similar 2,5-Dihydro-5-thioxo-1H-tetrazole-1-methanesulfonic acid67146-22-947 % similar 1-Ethyl-1,2-dihydro-5H-tetrazole-5-thione15217-53-547 % similar Benzotriazol-1-yl-acetic acid4144-64-344 % similar 1-(2-(Dimethylamino)ethyl)-1,2-dihydro-5H-tetrazole-5-thione61607-68-941 % similar 1H-Tetrazole-1-acetic acid21732-17-239 % similar 4-(2,5-Dihydro-5-thioxo-1H-tetrazol-1-yl)benzoic acid23249-95-839 % similar 3,5-Dimethyl-1H-pyrazole-1-acetic acid16034-49-438 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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