Basic information
- CAS
309726-20-3- Standard SMILES
Cc1ccc(OCc2n[nH]c(=S)n2C)cc1- InChIKey
UJGSEVWOQOHWGU-UHFFFAOYSA-N- Molecular formula
- C11H13N3OS
- Average molar mass
- 235.31 g/mol
- Monoisotopic mass
- 235.07793322
Names & identifiers
- Preferred name
- 4-methyl-5-[(4-methylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol
- IUPAC
- 4-methyl-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
- English name
- 4-Methyl-5-[(4-methylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol
- Molecular formula
- C11H13N3OS
- Molecular weight
- 235.31
Names & synonyms
309726-20-34-methyl-5-[(4-methylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol4-Methyl-5-((p-tolyloxy)methyl)-4H-1,2,4-triazole-3-thiol4-methyl-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thioneMFCD018719974-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazole-3-thiolDTXSID50354641ALBB-003395BBL014062CCG-25981SBB007103STK411830
Show more names
ZINC00269002A2222/0093579AKOS BBS-00003409TIMTEC-BB SBB007103CHEMBRDG-BB 3018077ART-CHEM-BB B018077
AKOS000276233VS-04151ST4054204CS-0281399EU-0085729H22780F307755SR-01000528970
Database identifiers
- CAS
309726-20-3- PubChem CID
- 777904
- DTXSID
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 69 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 298
Physicochemical properties
- Boiling point
- 342.4 · 342.4±44.0 °C(Predicted)
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- pka
- 8.79 · 8.79±0.20(Predicted)
- Hazard Codes
- Xi
- 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
- hazard_code
- Xi
- hazard_class
- IRRITANT
Chemistry & industry
Suppliers1 total
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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