5-[2-(1H-Benzoimidazol-2-yl)-ethyl]-4-methyl-4H-[1,2,4]triazole-3-thiol
Basic information
- CAS
436089-85-9- Standard SMILES
Cn1c(CCc2nc3ccccc3[nH]2)n[nH]c1=S- InChIKey
MKSYBYONNBYASX-UHFFFAOYSA-N- Molecular formula
- C12H13N5S
- Average molar mass
- 259.33 g/mol
- Monoisotopic mass
- 259.08916661
Names & identifiers
- Preferred name
- 5-[2-(1H-Benzoimidazol-2-yl)-ethyl]-4-methyl-4H-[1,2,4]triazole-3-thiol
- IUPAC
- 3-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1H-1,2,4-triazole-5-thione
- English name
- 5-[2-(1H-Benzoimidazol-2-yl)-ethyl]-4-methyl-4H-[1,2,4]triazole-3-thiol
- Molecular formula
- C12H13N5S
- Molecular weight
- 259.33
Names & synonyms
5-[2-(1H-Benzoimidazol-2-yl)-ethyl]-4-methyl-4H-[1,2,4]triazole-3-thiol436089-85-95-(2-(1h-benzo[d]imidazol-2-yl)ethyl)-4-methyl-4h-1,2,4-triazole-3-thiol3-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-1H-1,2,4-triazole-5-thioneC12H13N5S3465AEOprea1_281586MLS000718030SCHEMBL6403477CHEMBL1447171DTXSID201333707HMS2702G07
Show more names
3H-1,2,4-Triazole-3-thione, 5-[2-(1H-benzimidazol-2-yl)ethyl]-2,4-dihydro-4-methyl-
AKOS000736032SMR000279598ST50310140AG-690/407010785-(2-benzimidazol-2-ylethyl)-4-methyl-1,2,4-triazole-3-thiol5-[2-(1H-Benzimidazol-2-yl)ethyl]-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione5-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-4H-1,2,4-triazol-3-yl hydrosulfide
Database identifiers
- CAS
436089-85-9- PubChem CID
- 865065
- DTXSID
DTXSID201333707- ChEMBL
CHEMBL1447171
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 88.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 369
Experimental & physicochemical properties
Solubility37.5 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 474.2 · 474.2±47.0 °C(Predicted)
- Density
- 1.45 · 1.45±0.1 g/cm3(Predicted)
- pka
- 9.52 · 9.52±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
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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