5-Amino-3-trifluoromethyl-1,2,4-thiadiazole

C₃H₂F₃N₃SCAS 35581-44-3169.13 g/mol

Open in Covalent MOL file

Alkyl halide Primary amine

Properties

Molecular formula: C₃H₂F₃N₃S
Molar mass: 169.13 g/mol
Exact mass: 168.9922 Da
logP: 1.14Crippen estimate
Polar surface area: 51.8 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers
H412 Harmful to aquatic life with long lasting effects100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

35581-44-3

SMILES

C1(=NSC(=N1)N)C(F)(F)F

InChIKey

JGALYMQIFVSEGP-UHFFFAOYSA-N

InChI

InChI=1S/C3H2F3N3S/c4-3(5,6)1-8-2(7)10-9-1/h(H2,7,8,9)

Characterization data

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

[M + H]+

[M + H]+ Calcd for C3H3F3N3S 169.9994

[M + Na]+

[M + Na]+ Calcd for C3H2F3N3NaS 191.9814

[M − H]−

[M − H]− Calcd for C3HF3N3S 167.9849

Elemental analysis

Anal. Calcd for C3H2F3N3S: C, 21.31; H, 1.19; N, 24.85; S, 18.96.

Weigh it out

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

Names and synonyms

1 name

3-(Trifluoromethyl)-1,2,4-thiadiazol-5-amine

Work with 5-Amino-3-trifluoromethyl-1,2,4-thiadiazole

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

5-Amino-3-ethyl-1,2,4-thiadiazole17467-41-342 % similar 2,4,6-Tris(trifluoromethyl)-1,3,5-triazine368-66-142 % similar 5-Amino-3-methyl-1,2,4-thiadiazole17467-35-541 % similar 4-(Trifluoromethyl)-2-thiazolamine349-49-541 % similar 3-Phenyl-1,2,4-thiadiazol-5-amine17467-15-139 % similar 3-(1-Methylethyl)-1,2,4-thiadiazol-5-amine32039-21-738 % similar 5-(Trifluoromethyl)thiazol-2-amine169260-97-336 % similar 5-(Trifluoromethyl)-1,3-benzothiazol-2-amine60388-38-733 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-(Trifluoromethyl)-1,3,4-thiadiazol-2-amine10444-89-0

Elsewhere

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