3-(2-Ethoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-4-amine;hydrate
Basic information
- CAS
926646-18-6- Standard SMILES
CCOc1ccccc1-c1nnc(SC)n1N.O- InChIKey
LGCMXKJIHNQIBZ-UHFFFAOYSA-N- Molecular formula
- C11H16N4O2S
- Average molar mass
- 268.34 g/mol
- Monoisotopic mass
- 268.09939694
Names & identifiers
- Preferred name
- 3-(2-Ethoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-4-amine;hydrate
- IUPAC
- 3-(2-ethoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-4-amine;hydrate
Names & synonyms
926646-18-6DTXSID208538933-(2-Ethoxyphenyl)-5-methylsulfanyl-4H-1,2,4-triazol-4-amine monohydrate3-(2-Ethoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-4-amine--water (1/1)
Database identifiers
- CAS
926646-18-6- PubChem CID
- 71445342
- DTXSID
DTXSID20853893
Properties
Computed structural properties
- Topological polar surface area
- 92.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 244
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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