4-Methyl-5-(pyridin-4-yl)-4H-[1,2,4]triazole-3-thiol

C8H8N4SCAS 3652-32-2192.24 g/mol

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NHSNNN
Thiol

Properties

Molecular formula
C8H8N4S
Molar mass
192.24 g/mol
Exact mass
192.0470 Da
Melting point
287 °C
logP
1.17Crippen estimate
Polar surface area
43.6 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
1

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
3652-32-2
SMILES
Cn1c(S)nnc1-c1ccncc1
InChIKey
ACDUEIIMRXEFHO-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N4S/c1-12-7(10-11-8(12)13)6-2-4-9-5-3-6/h2-5H,1H3,(H,11,13)

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Names and synonyms

5 names
  • 3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-methyl-5-(4-pyridinyl)-
  • 4H-1,2,4-Triazole-3-thiol, 4-methyl-5-(4-pyridyl)-
  • 2,4-Dihydro-4-methyl-5-(4-pyridinyl)-3H-1,2,4-triazole-3-thione
  • 4-Methyl-3-γ-pyridyl-1,2,4-triazoline-5-thione
  • 4-Methyl-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol

Work with 4-Methyl-5-(pyridin-4-yl)-4H-[1,2,4]triazole-3-thiol

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

3,5-Di(pyridin-4-yl)-4H-1,2,4-triazol-4-amine38634-05-845 % similar 2,4-Dihydro-4-methyl-5-(trifluoromethyl)-3H-1,2,4-triazole-3-thione30682-81-638 % similar 4,4′-Bipyridine553-26-436 % similar 3,6-Di-4-pyridyl-1,2,4,5-tetrazine57654-36-135 % similar 1,4-Bis(pyrid-4-yl)benzene113682-56-734 % similar 4,4'-(1H-1,2,4-Triazole-3,5-diyl)bis(pyridine)4329-78-633 % similar 1,3,5-Tris(4-pyridyl)benzene170165-84-132 % similar 2,4,6-Tris(4-pyridyl)-1,3,5-triazine42333-78-831 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Benzylthio-1H-tetrazole21871-47-6

Elsewhere

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