Basic information
- CAS
37536-29-1- Standard SMILES
Oc1ccccc1-c1nc(=S)[nH][nH]1- InChIKey
CCAJTTYNVNCKDV-UHFFFAOYSA-N- Molecular formula
- C8H7N3OS
- Average molar mass
- 193.23 g/mol
- Monoisotopic mass
- 193.03098303
Names & identifiers
- Preferred name
- 2-(5-sulfanyl-4H-1,2,4-triazol-3-yl)phenol
- IUPAC
- 5-(2-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
- English name
- 2-(5-MERCAPTO-4H-[1,2,4]TRIAZOL-3-YL)-PHENOL
- Molecular formula
- C8H7N3OS
- Molecular weight
- 193.23
Names & synonyms
37536-29-12-(5-sulfanyl-4H-1,2,4-triazol-3-yl)phenol2-(5-mercapto-4H-1,2,4-triazol-3-yl)phenol5-(2-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thioneNSC635836CHEMBL1990098MFCD010490312-(5-Mercapto-4H-[1,2,4]triazol-3-yl)-phenol5-(2-Hydroxyphenyl)-2,3-dihydro-1H-1,2,4-triazole-3-thione5-(2-Hydroxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thioneBAS 006092066-(5-sulfanylidene-1,2,4-triazolidin-3-ylidene)cyclohexa-2,4-dien-1-one
Show more names
3H-1,2,4-Triazole-3-thione, 1,2-dihydro-5-(2-hydroxyphenyl)-
SCHEMBL12180282SCHEMBL26691070DTXSID30425181CCAJTTYNVNCKDV-UHFFFAOYSA-NBDBM50569310SBB007265STK398307STK654543
Database identifiers
- CAS
37536-29-1- PubChem CID
- 693307
- DTXSID
DTXSID30425181- ChEMBL
CHEMBL1990098
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 88.7 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 254
Physicochemical properties
- Melting point
- 135 °C · 135 °C(Solv: ligroine (8032-32-4); dichloromethane (75-09-2))
- Boiling point
- 317.2 · 317.2±44.0 °C(Predicted)
- Density
- 1.55 · 1.55±0.1 g/cm3(Predicted)
- pka
- 8.22 · 8.22±0.20(Predicted)
Chemistry & industry
Suppliers1 total
晶墨(厦门)生物科技有限公司13621943973; 13621943973 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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