2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
Basic information
- CAS
919465-98-8- Standard SMILES
CC(Sc1nncn1C)C(=O)O- InChIKey
XCOHBZMWQFIYRS-UHFFFAOYSA-N- Molecular formula
- C6H9N3O2S
- Average molar mass
- 187.22 g/mol
- Monoisotopic mass
- 187.04154771
Names & identifiers
- Preferred name
- 2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
- IUPAC
- 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
- English name
- 2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
- Molecular formula
- C6H9N3O2S
- Molecular weight
- 187.22
Names & synonyms
2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid919465-98-82-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoic AcidULB46598AKOS000149289AKOS017268707CS-0249689EN300-44863G26929AB00997427-01Z562787672-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanoicacid
Show more names
Propanoic acid, 2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-
Database identifiers
- CAS
919465-98-8- PubChem CID
- 4065091
- EC Number
- 173-109-5
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 93.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 178
Physicochemical properties
- Boiling point
- 402.1 · 402.1±47.0 °C(Predicted)
- Density
- 1.46 · 1.46±0.1 g/cm3(Predicted)
- pka
- 3.18 · 3.18±0.10(Predicted)
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, 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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