3H-1,2,4-Triazol-3-one, 2,4-dihydro-2-ethyl-4-methyl-5-(2-thienyl)-
Basic information
- CAS
129521-53-5- Standard SMILES
CCn1nc(-c2cccs2)n(C)c1=O- InChIKey
BQJKURVSYAWFBG-UHFFFAOYSA-N- Molecular formula
- C9H11N3OS
- Average molar mass
- 209.27 g/mol
- Monoisotopic mass
- 209.06228316
Names & identifiers
- Preferred name
- 3H-1,2,4-Triazol-3-one, 2,4-dihydro-2-ethyl-4-methyl-5-(2-thienyl)-
- IUPAC
- 2-ethyl-4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-one
Names & synonyms
BRN 4185638129521-53-53H-1,2,4-Triazol-3-one, 2,4-dihydro-2-ethyl-4-methyl-5-(2-thienyl)-2,4-Dihydro-2-ethyl-4-methyl-5-(2-thienyl)-3H-1,2,4-triazol-3-oneDTXSID40156196RefChem:282914DTXCID8078687CHEMBL319953SCHEMBL92540962-Ethyl-4-methyl-5-(thiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
Database identifiers
- CAS
129521-53-5- PubChem CID
- 3075985
- DTXSID
DTXSID40156196- ChEMBL
CHEMBL319953- Nikkaji
- J347.389I
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 64.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 279
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Compound notes
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