4-methyl-5-[(3-methylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol
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Basic information
- CAS
667437-40-3- Standard SMILES
Cc1cccc(OCc2n[nH]c(=S)n2C)c1- InChIKey
HZJIGTYKEDVFHA-UHFFFAOYSA-N- Molecular formula
- C11H13N3OS
- Average molar mass
- 235.31 g/mol
- Monoisotopic mass
- 235.07793322
Names & identifiers
- Preferred name
- 4-methyl-5-[(3-methylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol
- IUPAC
- 4-methyl-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
- English name
- ART-CHEM-BB B018074
- Molecular formula
- C11H13N3OS
- Molecular weight
- 235.31
Names & synonyms
667437-40-34-methyl-5-[(3-methylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol4-Methyl-5-((m-tolyloxy)methyl)-4H-1,2,4-triazole-3-thiolMFCD039006784-methyl-3-[(3-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thioneDTXSID90396000ALBB-003392BBL014065STK411833AKOS001468531VS-04154CS-0317373
Show more names
IVK/4021238CHEMBRDG-BB 3018074ART-CHEM-BB B0180744-methyl-5-[(3-methylphenoxy)methyl]-2H-1,2,4-triazole-3-thione3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-methyl-5-[(3-methylphenoxy)methyl]-4-methyl-5-[(3-methylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol(SALTDATA: FREE)
ST50846170H22777F307753Z575784934-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazole-3-thiol4-Methyl-5-[(3-methylphenoxy)methyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione
Database identifiers
- CAS
667437-40-3- PubChem CID
- 3757076
- DTXSID
DTXSID90396000
Properties
Computed structural propertiesFilling in
- 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
- 306
Physicochemical properties
- 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
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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