3-(Trifluoromethyl)-1,2,4-thiadiazol-5-amine
Basic information
- CAS
35581-44-3- Standard SMILES
Nc1nc(C(F)(F)F)ns1- InChIKey
JGALYMQIFVSEGP-UHFFFAOYSA-N- Molecular formula
- C3H2F3N3S
- Average molar mass
- 169.13 g/mol
- Monoisotopic mass
- 168.99215274
Names & identifiers
- Preferred name
- 3-(Trifluoromethyl)-1,2,4-thiadiazol-5-amine
- IUPAC
- 3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
- English name
- 5-amino-3-trifluoromethyl-1,2,4-thiadiazole
- Molecular formula
- C3H2F3N3S
- Molecular weight
- 169.13
Names & synonyms
3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine35581-44-3RefChem:496313854-358-55-amino-3-trifluoromethyl-1,2,4-thiadiazoleMFCD20693367SCHEMBL1884589CHEMBL4543268KBA58144AKOS022711782CS-0030266D72561
Show more names
1,2,4-Thiadiazol-5-amine, 3-(trifluoromethyl)-
EN300-189138F601629Z1262625597
Database identifiers
- CAS
35581-44-3- PubChem CID
- 20533652
- ChEMBL
CHEMBL4543268- EC Number
- 854-358-5
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 80 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 127
Physicochemical properties
- Boiling point
- 182.2 · 182.2±50.0 °C(Predicted)
- Density
- 1.672 · 1.672±0.06 g/cm3(Predicted)
- pka
- -0.57 · -0.57±0.50(Predicted)
- InChI
- InChI=1S/C3H2F3N3S/c4-3(5,6)1-8-2(7)10-9-1/h(H2,7,8,9)
- InChIKey
- JGALYMQIFVSEGP-UHFFFAOYSA-N
- SMILES
- S1C(N)=NC(C(F)(F)F)=N1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 412 · H412-H335-H319-H302-H315
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P273-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
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, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H412-H335-H319-H302-H315
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P273-P501
Suppliers
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Related reactions
2 records
Compound notes
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