chempirical

4-Methyl-5-(2-thienyl)-4H-1,2,4-triazole-3-thiol

C7H7N3S2CAS 68744-66-1197.27 g/mol

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NNHNSS

Properties

Molecular formula
C7H7N3S2
Molar mass
197.27 g/mol
Exact mass
197.0081 Da
logP
2.21Crippen estimate
Polar surface area
33.6 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Hazards

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

Identifiers

CAS number
68744-66-1
SMILES
CN1C(=NNC1=S)C2=CC=CS2
InChIKey
GTZYOWSGQWQEEJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H7N3S2/c1-10-6(8-9-7(10)11)5-3-2-4-12-5/h2-4H,1H3,(H,9,11)

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Names and synonyms

1 names
  • 4-Methyl-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol

Work with 4-Methyl-5-(2-thienyl)-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

4-Ethyl-5-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione26131-61-337 % similar 3-(2-Thienyl)-1H-pyrazole19933-24-537 % similar 2,2′-Bithiophene492-97-736 % similar 5-Thien-2-yl-1H-pyrazol-3-amine96799-03-036 % similar Terthiophene1081-34-132 % similar Alpha-quinquethiophene5660-45-732 % similar Alpha-sexithiophene88493-55-432 % similar 2-Phenylthiophene825-55-832 % similar

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

Elsewhere

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