Basic information
- CAS
6067-21-6- Standard SMILES
CCOC(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1- InChIKey
LMBHRBWBBNYJBL-UHFFFAOYSA-N- Molecular formula
- C16H15N3O2S2
- Average molar mass
- 345.4 g/mol
- Monoisotopic mass
- 345.06056908
Names & identifiers
- Preferred name
- ethyl {[4-phenyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}acetate
- IUPAC
- ethyl 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
Names & synonyms
SMR000070613ethyl {[4-phenyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}acetateMLS0000613546067-21-6ethyl 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate125745-70-2ethyl {[4-phenyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetateCBMicro_043594MLS002540334cid_746366CHEMBL1603766BDBM68573
Show more names
DTXSID60353605HMS2332I19STK836135AKOS000807002BIM-0043824.P001ST50776004SR-01000443731SR-01000443731-1
Database identifiers
- CAS
6067-21-6- PubChem CID
- 746366
- DTXSID
DTXSID60353605- ChEMBL
CHEMBL1603766
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 394
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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