4-(3-chloro-4-fluorophenyl)-5-methyl-4H-1,2,4-triazole-3-thiol
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Basic information
- CAS
669755-61-7- Standard SMILES
Cc1n[nH]c(=S)n1-c1ccc(F)c(Cl)c1- InChIKey
NYDLZQZXPXVRCB-UHFFFAOYSA-N- Molecular formula
- C9H7ClFN3S
- Average molar mass
- 243.69 g/mol
- Monoisotopic mass
- 243.0033243
Names & identifiers
- Preferred name
- 4-(3-chloro-4-fluorophenyl)-5-methyl-4H-1,2,4-triazole-3-thiol
- IUPAC
- 4-(3-chloro-4-fluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione
- English name
- 4-(3-chloro-4-fluorophenyl)-5-methyl-4H-1,2,4-triazole-3-thiol
- Molecular formula
- C9H7ClFN3S
- Molecular weight
- 243.69
Names & synonyms
4-(3-chloro-4-fluorophenyl)-5-methyl-4H-1,2,4-triazole-3-thiol669755-61-7MFCD040573554-(3-chloro-4-fluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione4H-1,2,4-triazole-3-thiol, 4-(3-chloro-4-fluorophenyl)-5-methyl-4-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazole-3-thiolALBB-014399BBL017356STK444561AKOS003321756VS-06085CS-0322677
Show more names
3H-1,2,4-Triazole-3-thione, 4-(3-chloro-4-fluorophenyl)-2,4-dihydro-5-methyl-
ST50847929H307074-(3-chloro-4-fluoro-phenyl)-3-methyl-1H-1,2,4-triazole-5-thione
Database identifiers
- CAS
669755-61-7- PubChem CID
- 17372453
Properties
Computed structural propertiesFilling in
- XLogP
- 2.3
- Topological polar surface area
- 59.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 310
Physicochemical properties
- Boiling point
- 332.8 · 332.8±52.0 °C(Predicted)
- Density
- 1.51 · 1.51±0.1 g/cm3(Predicted)
- pka
- 5.51 · 5.51±0.20(Predicted)
- 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_class
- IRRITANT
Related reactions
0 records
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Compound notes
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