5-benzyl-2,3-dihydro-1H-1,2,4-triazole-3-thione
Basic information
- CAS
28384-40-9- Standard SMILES
S=c1nc(Cc2ccccc2)[nH][nH]1- InChIKey
MAGFPLALYSZUTR-UHFFFAOYSA-N- Molecular formula
- C9H9N3S
- Average molar mass
- 191.26 g/mol
- Monoisotopic mass
- 191.05171847
Names & identifiers
- Preferred name
- 5-benzyl-2,3-dihydro-1H-1,2,4-triazole-3-thione
- IUPAC
- 5-benzyl-1,2-dihydro-1,2,4-triazole-3-thione
- English name
- 3H-1,2,4-Triazole-3-thione, 1,2-dihydro-5-(phenylmethyl)-
- Molecular formula
- C9H9N3S
- Molecular weight
- 191.25
Names & synonyms
28384-40-95-benzyl-2,3-dihydro-1H-1,2,4-triazole-3-thioneRefChem:532567839-234-05-benzyl-2,4-dihydro-3H-1,2,4-triazole-3-thione5-benzyl-4H-1,2,4-triazole-3-thiol5-benzyl-4H-1,2,4-triazol-3-yl hydrosulfide5-benzyl-1,2-dihydro-1,2,4-triazole-3-thioneTimTec1_004333SCHEMBL4198296SCHEMBL5635135SCHEMBL28761060
Show more names
SCHEMBL28761072HMS1546E213H-1,2,4-Triazole-3-thione, 1,2-dihydro-5-(phenylmethyl)-SBB040434STK6964513-benzyl-1,2,4-triazoline-5-thioneAKOS000268447AKOS001712962
Database identifiers
- CAS
28384-40-9- PubChem CID
- 684567
- EC Number
- 839-234-0
- Nikkaji
- J340.982A
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 68.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 231
Physicochemical properties
- Melting point
- 222 °C · 222 °C
- Boiling point
- 298.6 · 298.6±33.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- pka
- 9.22 · 9.22±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H302-H335-H332-H312
- Precautionary statements
- 280 · P280-P302+P352-P312-P322-P363-P501-P261-P271-P304+P340-P312-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H302-H335-H332-H312
- Precautionary statements
- P280-P302+P352-P312-P322-P363-P501-P261-P271-P304+P340-P312-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
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Compound notes
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