6-(4-Ethyl-5-sulfanylidene-1,2,4-triazolidin-3-ylidene)cyclohexa-2,4-dien-1-one
Basic information
- CAS
23711-27-5- Standard SMILES
CCn1c(-c2ccccc2O)n[nH]c1=S- InChIKey
GLHFSNPXOZMSHP-UHFFFAOYSA-N- Molecular formula
- C10H11N3OS
- Average molar mass
- 221.28 g/mol
- Monoisotopic mass
- 221.06228316
Names & identifiers
- Preferred name
- 6-(4-Ethyl-5-sulfanylidene-1,2,4-triazolidin-3-ylidene)cyclohexa-2,4-dien-1-one
- IUPAC
- 4-ethyl-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
Names & synonyms
23711-27-5SMR000108817MLS0001129094-ethyl-5-(2-hydroxyphenyl)-2h-1,2,4-triazole-3(4h)-thione4-ethyl-5-(2-hydroxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thioneAC1O9XWP(6Z)-6-(4-ethyl-5-sulfanylidene-1,2,4-triazolidin-3-ylidene)cyclohexa-2,4-dien-1-one6-(4-ethyl-5-sulfanylidene-1,2,4-triazolidin-3-ylidene)cyclohexa-2,4-dien-1-oneSCHEMBL8978575CHEMBL1366111BDBM55351cid_5734909
Show more names
DTXSID60425199HMS2479P24CCG-19659MFCD02320175STL4156434-ETHYL-3-(2-HYDROXYPHENYL)-4,5-DIHYDRO-1H-1,2,4-TRIAZOLE-5-THIONEAKOS001639028AKOS017929082
Database identifiers
- CAS
23711-27-5- PubChem CID
- 719792
- DTXSID
DTXSID60425199- ChEMBL
CHEMBL1366111- Nikkaji
- J3.163.330C
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 80 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 292
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Compound notes
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