5-[3,5-Bis(trifluoromethyl)phenyl]-1,2-dihydro-3H-1,2,4-triazole-3-thione

C₁₀H₅F₆N₃SCAS 175276-77-4313.22 g/mol

Open in Covalent MOL file

Alkyl halide Thiol

Properties

Molecular formula: C₁₀H₅F₆N₃S
Molar mass: 313.22 g/mol
Exact mass: 313.0108 Da
logP: 3.80Crippen estimate
Polar surface area: 41.6 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 1

Identifiers

CAS number

175276-77-4

SMILES

FC(F)(F)c1cc(-c2nc(S)n[nH]2)cc(C(F)(F)F)c1

InChIKey

LZZXOKHNNFOHDU-UHFFFAOYSA-N

InChI

InChI=1S/C10H5F6N3S/c11-9(12,13)5-1-4(7-17-8(20)19-18-7)2-6(3-5)10(14,15)16/h1-3H,(H2,17,18,19,20)

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Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names

3H-1,2,4-Triazole-3-thione, 5-[3,5-bis(trifluoromethyl)phenyl]-1,2-dihydro-
5-(3,5-Bis(trifluoromethyl)phenyl)-4H-1,2,4-triazole-3-thiol

Work with 5-[3,5-Bis(trifluoromethyl)phenyl]-1,2-dihydro-3H-1,2,4-triazole-3-thione

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-Mercapto-5-phenyl-1,2,4-triazole3414-94-651 % similar 5-[3,5-Bis(trifluoromethyl)phenyl]-2H-tetrazole175205-09-146 % similar 3,5-Bis(trifluoromethyl)benzenethiol130783-02-741 % similar 3,5-Bis(trifluoromethyl)phenol349-58-637 % similar 2,3-Dihydro-2-thioxo-6-(trifluoromethyl)-4(1H)-pyrimidinone368-54-737 % similar 3,5-Bis(trifluoromethyl)benzene402-31-335 % similar 3,5-Bis(trifluoromethyl)pyridine20857-47-034 % similar 3,5-Bis(trifluoromethyl)benzenemethanol32707-89-434 % similar

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

Elsewhere

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