1H-1,2,4-Triazole-1-methanol, 5-(benzylthio)-
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Basic information
- CAS
32550-66-6- Standard SMILES
OCn1ncnc1SCc1ccccc1- InChIKey
XMYSTTTTYXJVDU-UHFFFAOYSA-N- Molecular formula
- C10H11N3OS
- Average molar mass
- 221.28 g/mol
- Monoisotopic mass
- 221.06228316
Names & identifiers
- Preferred name
- 1H-1,2,4-Triazole-1-methanol, 5-(benzylthio)-
- IUPAC
- (5-benzylsulfanyl-1,2,4-triazol-1-yl)methanol
- English name
- 5-Benzylthio-1H-1,2,4-triazole-1-methanol
- Molecular formula
- C10H11N3OS
- Molecular weight
- 221.28
Names & synonyms
32550-66-61H-1,2,4-Triazole-1-methanol, 5-(benzylthio)-5-(Benzylthio)-1H-1,2,4-triazole-1-methanolDTXSID20186254RefChem:237056DTXCID30108745(5-(Benzylthio)-1H-1,2,4-triazol-1-yl)methanol[5-(benzylsulfanyl)-1h-1,2,4-triazol-1-yl]methanol5-Benzylthio-1H-1,2,4-triazole-1-methanol1H-1,2,4-Triazole-1-methanol, 5-[(phenylmethyl)thio]-
Database identifiers
- CAS
32550-66-6- PubChem CID
- 208601
- DTXSID
DTXSID20186254- Nikkaji
- J91.080E
Properties
Computed structural propertiesFilling in
- XLogP
- 1.7
- Topological polar surface area
- 76.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 188
Physicochemical properties
- Boiling point
- 435.1 · 435.1±55.0 °C(Predicted)
- Density
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- pka
- 12.52 · 12.52±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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