5-(4-Methoxy-phenyl)-4-phenyl-4h-[1,2,4]triazole-3-thiol
Basic information
- CAS
91759-68-1- Standard SMILES
COc1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1- InChIKey
NUWCQEKKUKYOIE-UHFFFAOYSA-N- Molecular formula
- C15H13N3OS
- Average molar mass
- 283.4 g/mol
- Monoisotopic mass
- 283.07793322
Names & identifiers
- Preferred name
- 5-(4-Methoxy-phenyl)-4-phenyl-4h-[1,2,4]triazole-3-thiol
- IUPAC
- 3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
- English name
- 5-(4-Methoxy-phenyl)-4-phenyl-4H-[1,2,4]triazole-3-thiol
- Molecular formula
- C15H13N3OS
- Molecular weight
- 283.35
Names & synonyms
91759-68-15-(4-methoxy-phenyl)-4-phenyl-4h-[1,2,4]triazole-3-thiol5-(4-methoxyphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thioneMFCD011639015-(4-Methoxy-phenyl)-4-phenyl-2,4-dihydro-[1,2,4]triazole-3-thione5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole-3-thiol5-(4-methoxyphenyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione4H-1,2,4-triazole-3-thiol, 5-(4-methoxyphenyl)-4-phenyl-5-(4-methoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl hydrosulfideCBMicro_048806SCHEMBL1104405
Show more names
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(4-methoxyphenyl)-4-phenyl-
SCHEMBL8978622DTXSID803541345-(4-methoxyphenyl)-4-phenyl-4H-[1,2,4]triazole-3-thiolALBB-022996CCG-15975SBB004457STK508280STK843185
Database identifiers
- CAS
91759-68-1- PubChem CID
- 764320
- DTXSID
DTXSID80354134- EC Number
- 141-185-9
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 69 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 385
Physicochemical properties
- Melting point
- 284 · 284-285 °C (decomp)
- Boiling point
- 402.8 · 402.8±47.0 °C(Predicted)
- Density
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- pka
- 5.44 · 5.44±0.20(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
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Compound notes
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