Basic information
- CAS
3770-47-6- Standard SMILES
CSc1n[nH]c(-c2ccncc2)n1- InChIKey
XSWFUYNRLMZIRB-UHFFFAOYSA-N- Molecular formula
- C8H8N4S
- Average molar mass
- 192.24 g/mol
- Monoisotopic mass
- 192.04696745
Names & identifiers
- Preferred name
- Pyridine, 4-(3-(methylthio)-5(4H)-1,2,4-triazol-5-yl)-
- IUPAC
- 4-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine
- English name
- 4-[3-(Methylthio)-4H-1,2,4-triazol-5-yl]pyridine
- Molecular formula
- C8H8N4S
- Molecular weight
- 192.24
Names & synonyms
3770-47-6Pyridine, 4-(3-(methylthio)-5(4H)-1,2,4-triazol-5-yl)-3-Methylmercapto-5-(4-pyridyl)-1,2,4(H)-triazole4H-1,2,4-Triazole, 3-methylthio-5-(4-pyridyl)-DTXSID50191139RefChem:376811DTXCID101136304-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine4-[3-(Methylthio)-4H-1,2,4-triazol-5-yl]pyridineHMS1604D04SCHEMBL4873787SCHEMBL7635074
Show more names
Pyridine, 4-[5-(methylthio)-1H-1,2,4-triazol-3-yl]-
SCHEMBL9528801XSWFUYNRLMZIRB-UHFFFAOYSA-N3-methylthio-5-(4-pyridyl)-1H-1,2,4-triazole4-(5-methylsulfanyl-4H-1,2,4-triazol-3-yl)pyridine4-(5-methylsulfanyl-1H-[1,2,4]triazol-3-yl)-pyridine4-[3-(methylsulfanyl)-1H-1,2,4-triazol-5-yl]pyridinePyridine, 4-[5-(methylthio)-4H-1,2,4-triazol-3-yl]-
Database identifiers
- CAS
3770-47-6- PubChem CID
- 199148
- DTXSID
DTXSID50191139- Nikkaji
- J66.608D
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 79.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 160
Physicochemical properties
- Melting point
- 165 · 165-166 °C(Solv: ethanol (64-17-5))
- Boiling point
- 450 · 450.0±47.0 °C(Predicted)
- Density
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- pka
- 7.66 · 7.66±0.40(Predicted)
Related reactions
2 records
Compound notes
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