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

C10H5F6N3SCAS 175276-77-4313.22 g/mol

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FFFFFFNSHNNH
Alkyl halide

Properties

Molecular formula
C10H5F6N3S
Molar mass
313.22 g/mol
Exact mass
313.0108 Da
logP
4.17Crippen estimate
Polar surface area
44.5 Ų
H-bond donors / acceptors
2 / 2
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
175276-77-4
SMILES
C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C2=NC(=S)NN2
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)
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.94 (d, J = 1.6 Hz, 2H), 7.90 (t, J = 1.6 Hz, 1H), 5.00 (br s, 1H), 1.20 (br s, 1H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 182.0, 162.0, 138.3, 131.4 (q, J(C,F) = 32.5 Hz), 126.4 (q, J(C,F) = 3.8 Hz), 124.3 (q, J(C,F) = 272.0 Hz), 121.5 (sept, J(C,F) = 3.8 Hz).
[M + H]+
[M + H]+ Calcd for C10H6F6N3S 314.0181
[M + Na]+
[M + Na]+ Calcd for C10H5F6N3NaS 336.0001
[M − H]−
[M − H]− Calcd for C10H4F6N3S 312.0036
Elemental analysis
Anal. Calcd for C10H5F6N3S: C, 38.35; H, 1.61; N, 13.42; S, 10.24.

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Names and synonyms

3 names
  • 5-[3,5-Bis(trifluoromethyl)phenyl]-1,2-dihydro-3H-1,2,4-triazole-3-thione
  • 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)-1H-1,2,4-triazole-3(2H)-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-triazole3414-94-650 % similar 1,3,5-Tris(trifluoromethyl)benzene729-81-741 % similar 5-(3,5-Bis(trifluoromethyl)phenyl)-2H-tetrazole175205-09-140 % similar 3,5-Bis(trifluoromethyl)benzene402-31-336 % similar 2,6-Dichloro-4-(trifluoromethyl)pyridine39890-98-736 % similar 3,5-Bis(trifluoromethyl)pyridine20857-47-035 % similar 3,3',5,5'-Tetrakis(trifluoromethyl)benzhydrol87901-76-635 % similar 4-(Trifluoromethyl)-2-pyrimidinethiol136547-17-635 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

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