5-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
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Basic information
- CAS
75218-27-8- Standard SMILES
Cc1cccc(-c2nc(=S)[nH][nH]2)c1- InChIKey
GKJMGRNQNUBUMM-UHFFFAOYSA-N- Molecular formula
- C9H9N3S
- Average molar mass
- 191.26 g/mol
- Monoisotopic mass
- 191.05171847
Names & identifiers
- Preferred name
- 5-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
- IUPAC
- 5-(3-methylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
- English name
- ASISCHEM C34660
- Molecular formula
- C9H9N3S
- Molecular weight
- 191.25
Names & synonyms
5-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol75218-27-8DTXSID40351088RefChem:299722DTXCID803021555-(m-Tolyl)-4H-1,2,4-triazole-3-thiol5-(3-methylphenyl)-1,2-dihydro-1,2,4-triazole-3-thioneMFCD00618579NSC6258195-(M-tolyl)-1H-1,2,4-triazole-3-thiol5-(3-methylphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione4H-1,2,4-triazole-3-thiol, 5-(3-methylphenyl)-
Show more names
ASISCHEM C34660CHEMBRDG-BB 40123983H-1,2,4-Triazole-3-thione, 1,2-dihydro-5-(3-methylphenyl)-5-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol(SALTDATA: FREE)
5-(3-Methylphenyl)-1,2-dihydro-3H-1,2,4-triazole-3-thioneCHEMBL1987465SCHEMBL11401007SCHEMBL17205747SCHEMBL17713903ALBB-012670BBL008449SBB038867
Database identifiers
- CAS
75218-27-8- PubChem CID
- 690371
- DTXSID
DTXSID40351088- ChEMBL
CHEMBL1987465- Nikkaji
- J1.226.669C
Properties
Computed structural propertiesFilling in
- XLogP
- 2.2
- Topological polar surface area
- 68.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 249
Physicochemical properties
- Melting point
- 282 · 282-283 °C(Solv: ethanol (64-17-5))
- Boiling point
- 293.9 · 293.9±33.0 °C(Predicted)
- Density
- 1.34 · 1.34±0.1 g/cm3(Predicted)
- pka
- 8.44 · 8.44±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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