2,4-Dihydro-4-methyl-5-(trifluoromethyl)-3H-1,2,4-triazole-3-thione

C₄H₄F₃N₃SCAS 30682-81-6183.15 g/mol

Open in Covalent MOL file

Alkyl halide Thiol

Properties

Molecular formula: C₄H₄F₃N₃S
Molar mass: 183.15 g/mol
Exact mass: 183.0078 Da
logP: 1.12Crippen estimate
Polar surface area: 30.7 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 0

Identifiers

CAS number

30682-81-6

SMILES

Cn1c(S)nnc1C(F)(F)F

InChIKey

HUZASKHMPBJXJP-UHFFFAOYSA-N

InChI

InChI=1S/C4H4F3N3S/c1-10-2(4(5,6)7)8-9-3(10)11/h1H3,(H,9,11)

Weigh it out

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

Names and synonyms

4 names

3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-methyl-5-(trifluoromethyl)-
δ2-1,2,4-Triazoline-5-thione, 4-methyl-3-(trifluoromethyl)-
4-Methyl-5-trifluoromethyl-3-mercapto-1,2,4-triazole
4-Methyl-5-trifluoromethyl-4H-[1,2,4]triazole-3-thiol

Work with 2,4-Dihydro-4-methyl-5-(trifluoromethyl)-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

4-Methyl-5-(pyridin-4-yl)-4H-[1,2,4]triazole-3-thiol3652-32-238 % similar 5-Mercapto-1-methyltetrazole13183-79-430 % similar 3-(Trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-A]pyrazine486460-21-330 % similar

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

Same formula

N-Methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine25366-22-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook